 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/crystal_high_Cu_Minus_Glu.com
 Output=/home/long/gaussian/Cu_coord output1/crystal_high_Cu_Minus_Glu.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-7806.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=      7809.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
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 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
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 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
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 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                19-Apr-2020 
 ******************************************
 %chk=crystal_high_Cu_Minus_Glu.chk
 -------------------------------------
 # opt b3lyp/lanl2dz geom=connectivity
 -------------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 ----
 5h8x
 ----
 Symbolic Z-matrix:
 Charge =  2 Multiplicity = 2
 C                    -1   -2.75698  -2.92593   3.04851 
 C                    0    -2.32831  -3.7445    1.79697 
 C                    0    -1.14256  -3.14475   1.09369 
 C                    0    -1.06737  -2.25876   0.03169 
 N                    0     0.1855   -3.32428   1.51462 
 C                    0     1.00929  -2.55974   0.73065 
 N                    0     0.27334  -1.88957  -0.173 
 C                    -1   -1.58798   3.96865   2.83938 
 C                    0    -1.47781   4.30107   1.32502 
 C                    0    -0.50651   3.41017   0.60141 
 C                    0    -0.68335   2.20068  -0.04997 
 N                    0     0.87464   3.65477   0.54134 
 C                    0     1.48173   2.6165   -0.11837 
 N                    0     0.55945   1.71039  -0.47999 
 C                    -1    5.76049   0.2229    2.23258 
 C                    0     6.11301  -0.17867   0.78512 
 C                    0     4.89332  -0.28765  -0.08836 
 C                    0     3.54599  -0.11585   0.18886 
 N                    0     4.94006  -0.60727  -1.45428 
 C                    0     3.66347  -0.62132  -1.95511 
 N                    0     2.79423  -0.32498  -0.97714 
 H                    0    -3.63675  -3.38437   3.51526 
 H                    0    -3.01162  -1.89866   2.77111 
 H                    0    -1.95749  -2.89153   3.80025 
 H                    0    -3.16139  -3.78229   1.08681 
 H                    0    -2.11671  -4.78302   2.08822 
 H                    0    -1.86987  -1.89758  -0.59416 
 H                    0     0.48523  -3.93561   2.26422 
 H                    0     2.08088  -2.51882   0.83235 
 H                    0    -1.91654   2.93301   2.98593 
 H                    0    -2.31688   4.63115   3.32066 
 H                    0    -0.62547   4.09678   3.35124 
 H                    0    -2.46253   4.18857   0.85758 
 H                    0    -1.19279   5.35492   1.19806 
 H                    0    -1.60647   1.69022  -0.27017 
 H                    0     1.33996   4.47959   0.89971 
 H                    0     2.53823   2.56168  -0.32075 
 H                    0     5.26024   1.19857   2.26566 
 H                    0     5.1064   -0.51997   2.70548 
 H                    0     6.67151   0.29519   2.83588 
 H                    0     6.64966  -1.13879   0.7927 
 H                    0     6.80656   0.56128   0.35932 
 H                    0     3.07897   0.14488   1.12374 
 H                    0     5.78131  -0.79544  -1.98698 
 H                    0     3.41413  -0.83738  -2.98205 
 O                    0    -0.66205  -0.17945  -2.39653 
 H                    0    -0.98332  -1.05747  -2.69869 
 H                    0    -1.52393   0.31675  -2.29192 
 Cu                   0     0.7867   -0.20888  -1.195 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -2.757          Frozen                          !
 ! Y1    R(1,-2)                -2.9259         Frozen                          !
 ! Z1    R(1,-3)                 3.0485         Frozen                          !
 ! X8    R(8,-1)                -1.588          Frozen                          !
 ! Y8    R(8,-2)                 3.9686         Frozen                          !
 ! Z8    R(8,-3)                 2.8394         Frozen                          !
 ! X15   R(15,-1)                5.7605         Frozen                          !
 ! Y15   R(15,-2)                0.2229         Frozen                          !
 ! Z15   R(15,-3)                2.2326         Frozen                          !
 ! R1    R(1,2)                  1.5557         estimate D2E/DX2                !
 ! R2    R(1,22)                 1.0964         estimate D2E/DX2                !
 ! R3    R(1,23)                 1.0941         estimate D2E/DX2                !
 ! R4    R(1,24)                 1.0979         estimate D2E/DX2                !
 ! R5    R(2,3)                  1.5034         estimate D2E/DX2                !
 ! R6    R(2,25)                 1.0953         estimate D2E/DX2                !
 ! R7    R(2,26)                 1.0991         estimate D2E/DX2                !
 ! R8    R(3,4)                  1.3851         estimate D2E/DX2                !
 ! R9    R(3,5)                  1.4047         estimate D2E/DX2                !
 ! R10   R(4,7)                  1.4056         estimate D2E/DX2                !
 ! R11   R(4,27)                 1.0799         estimate D2E/DX2                !
 ! R12   R(5,6)                  1.3703         estimate D2E/DX2                !
 ! R13   R(5,28)                 1.0126         estimate D2E/DX2                !
 ! R14   R(6,7)                  1.3444         estimate D2E/DX2                !
 ! R15   R(6,29)                 1.0772         estimate D2E/DX2                !
 ! R16   R(7,49)                 2.0329         estimate D2E/DX2                !
 ! R17   R(8,9)                  1.5543         estimate D2E/DX2                !
 ! R18   R(8,30)                 1.0963         estimate D2E/DX2                !
 ! R19   R(8,31)                 1.0963         estimate D2E/DX2                !
 ! R20   R(8,32)                 1.0977         estimate D2E/DX2                !
 ! R21   R(9,10)                 1.5036         estimate D2E/DX2                !
 ! R22   R(9,33)                 1.0958         estimate D2E/DX2                !
 ! R23   R(9,34)                 1.0991         estimate D2E/DX2                !
 ! R24   R(10,11)                1.3851         estimate D2E/DX2                !
 ! R25   R(10,12)                1.4039         estimate D2E/DX2                !
 ! R26   R(11,14)                1.4035         estimate D2E/DX2                !
 ! R27   R(11,35)                1.0776         estimate D2E/DX2                !
 ! R28   R(12,13)                1.3718         estimate D2E/DX2                !
 ! R29   R(12,36)                1.0126         estimate D2E/DX2                !
 ! R30   R(13,14)                1.3425         estimate D2E/DX2                !
 ! R31   R(13,37)                1.0771         estimate D2E/DX2                !
 ! R32   R(14,49)                2.0607         estimate D2E/DX2                !
 ! R33   R(15,16)                1.5429         estimate D2E/DX2                !
 ! R34   R(15,38)                1.0969         estimate D2E/DX2                !
 ! R35   R(15,39)                1.097          estimate D2E/DX2                !
 ! R36   R(15,40)                1.0951         estimate D2E/DX2                !
 ! R37   R(16,17)                1.5042         estimate D2E/DX2                !
 ! R38   R(16,41)                1.0999         estimate D2E/DX2                !
 ! R39   R(16,42)                1.0999         estimate D2E/DX2                !
 ! R40   R(17,18)                1.3862         estimate D2E/DX2                !
 ! R41   R(17,19)                1.4036         estimate D2E/DX2                !
 ! R42   R(18,21)                1.403          estimate D2E/DX2                !
 ! R43   R(18,43)                1.0771         estimate D2E/DX2                !
 ! R44   R(19,20)                1.3714         estimate D2E/DX2                !
 ! R45   R(19,44)                1.0134         estimate D2E/DX2                !
 ! R46   R(20,21)                1.3416         estimate D2E/DX2                !
 ! R47   R(20,45)                1.0786         estimate D2E/DX2                !
 ! R48   R(21,49)                2.0227         estimate D2E/DX2                !
 ! R49   R(46,47)                0.9826         estimate D2E/DX2                !
 ! R50   R(46,48)                1.0            estimate D2E/DX2                !
 ! R51   R(46,49)                1.8824         estimate D2E/DX2                !
 ! A1    A(2,1,22)             110.0958         estimate D2E/DX2                !
 ! A2    A(2,1,23)             110.7441         estimate D2E/DX2                !
 ! A3    A(2,1,24)             111.5102         estimate D2E/DX2                !
 ! A4    A(22,1,23)            108.2867         estimate D2E/DX2                !
 ! A5    A(22,1,24)            107.8135         estimate D2E/DX2                !
 ! A6    A(23,1,24)            108.2794         estimate D2E/DX2                !
 ! A7    A(1,2,3)              112.5662         estimate D2E/DX2                !
 ! A8    A(1,2,25)             109.2787         estimate D2E/DX2                !
 ! A9    A(1,2,26)             109.6956         estimate D2E/DX2                !
 ! A10   A(3,2,25)             108.0793         estimate D2E/DX2                !
 ! A11   A(3,2,26)             110.4284         estimate D2E/DX2                !
 ! A12   A(25,2,26)            106.5963         estimate D2E/DX2                !
 ! A13   A(2,3,4)              131.0452         estimate D2E/DX2                !
 ! A14   A(2,3,5)              123.6768         estimate D2E/DX2                !
 ! A15   A(4,3,5)              105.0815         estimate D2E/DX2                !
 ! A16   A(3,4,7)              109.3564         estimate D2E/DX2                !
 ! A17   A(3,4,27)             128.1676         estimate D2E/DX2                !
 ! A18   A(7,4,27)             122.4519         estimate D2E/DX2                !
 ! A19   A(3,5,6)              109.0034         estimate D2E/DX2                !
 ! A20   A(3,5,28)             125.3673         estimate D2E/DX2                !
 ! A21   A(6,5,28)             125.6178         estimate D2E/DX2                !
 ! A22   A(5,6,7)              109.4864         estimate D2E/DX2                !
 ! A23   A(5,6,29)             124.4181         estimate D2E/DX2                !
 ! A24   A(7,6,29)             126.0944         estimate D2E/DX2                !
 ! A25   A(4,7,6)              107.0585         estimate D2E/DX2                !
 ! A26   A(4,7,49)             122.0881         estimate D2E/DX2                !
 ! A27   A(6,7,49)             127.7202         estimate D2E/DX2                !
 ! A28   A(9,8,30)             110.7017         estimate D2E/DX2                !
 ! A29   A(9,8,31)             110.2187         estimate D2E/DX2                !
 ! A30   A(9,8,32)             111.5434         estimate D2E/DX2                !
 ! A31   A(30,8,31)            108.235          estimate D2E/DX2                !
 ! A32   A(30,8,32)            108.1026         estimate D2E/DX2                !
 ! A33   A(31,8,32)            107.9247         estimate D2E/DX2                !
 ! A34   A(8,9,10)             112.827          estimate D2E/DX2                !
 ! A35   A(8,9,33)             109.265          estimate D2E/DX2                !
 ! A36   A(8,9,34)             109.6328         estimate D2E/DX2                !
 ! A37   A(10,9,33)            108.3239         estimate D2E/DX2                !
 ! A38   A(10,9,34)            110.184          estimate D2E/DX2                !
 ! A39   A(33,9,34)            106.3912         estimate D2E/DX2                !
 ! A40   A(9,10,11)            131.3962         estimate D2E/DX2                !
 ! A41   A(9,10,12)            123.5641         estimate D2E/DX2                !
 ! A42   A(11,10,12)           104.929          estimate D2E/DX2                !
 ! A43   A(10,11,14)           109.6383         estimate D2E/DX2                !
 ! A44   A(10,11,35)           128.2523         estimate D2E/DX2                !
 ! A45   A(14,11,35)           122.037          estimate D2E/DX2                !
 ! A46   A(10,12,13)           108.91           estimate D2E/DX2                !
 ! A47   A(10,12,36)           125.3711         estimate D2E/DX2                !
 ! A48   A(13,12,36)           125.6885         estimate D2E/DX2                !
 ! A49   A(12,13,14)           109.6547         estimate D2E/DX2                !
 ! A50   A(12,13,37)           124.2617         estimate D2E/DX2                !
 ! A51   A(14,13,37)           126.0764         estimate D2E/DX2                !
 ! A52   A(11,14,13)           106.8582         estimate D2E/DX2                !
 ! A53   A(11,14,49)           121.959          estimate D2E/DX2                !
 ! A54   A(13,14,49)           130.2638         estimate D2E/DX2                !
 ! A55   A(16,15,38)           111.3445         estimate D2E/DX2                !
 ! A56   A(16,15,39)           111.3706         estimate D2E/DX2                !
 ! A57   A(16,15,40)           110.1174         estimate D2E/DX2                !
 ! A58   A(38,15,39)           108.5068         estimate D2E/DX2                !
 ! A59   A(38,15,40)           107.7024         estimate D2E/DX2                !
 ! A60   A(39,15,40)           107.6532         estimate D2E/DX2                !
 ! A61   A(15,16,17)           112.2329         estimate D2E/DX2                !
 ! A62   A(15,16,41)           109.4011         estimate D2E/DX2                !
 ! A63   A(15,16,42)           109.3984         estimate D2E/DX2                !
 ! A64   A(17,16,41)           109.6566         estimate D2E/DX2                !
 ! A65   A(17,16,42)           109.5862         estimate D2E/DX2                !
 ! A66   A(41,16,42)           106.3942         estimate D2E/DX2                !
 ! A67   A(16,17,18)           131.5296         estimate D2E/DX2                !
 ! A68   A(16,17,19)           123.685          estimate D2E/DX2                !
 ! A69   A(18,17,19)           104.7851         estimate D2E/DX2                !
 ! A70   A(17,18,21)           109.64           estimate D2E/DX2                !
 ! A71   A(17,18,43)           128.6828         estimate D2E/DX2                !
 ! A72   A(21,18,43)           121.6754         estimate D2E/DX2                !
 ! A73   A(17,19,20)           109.071          estimate D2E/DX2                !
 ! A74   A(17,19,44)           125.556          estimate D2E/DX2                !
 ! A75   A(20,19,44)           125.3728         estimate D2E/DX2                !
 ! A76   A(19,20,21)           109.5509         estimate D2E/DX2                !
 ! A77   A(19,20,45)           124.3979         estimate D2E/DX2                !
 ! A78   A(21,20,45)           126.0511         estimate D2E/DX2                !
 ! A79   A(18,21,20)           106.953          estimate D2E/DX2                !
 ! A80   A(18,21,49)           127.7902         estimate D2E/DX2                !
 ! A81   A(20,21,49)           125.2565         estimate D2E/DX2                !
 ! A82   A(47,46,48)           101.1723         estimate D2E/DX2                !
 ! A83   A(47,46,49)           115.7191         estimate D2E/DX2                !
 ! A84   A(48,46,49)           127.1796         estimate D2E/DX2                !
 ! A85   A(7,49,14)            124.5912         estimate D2E/DX2                !
 ! A86   A(7,49,21)             98.5709         estimate D2E/DX2                !
 ! A87   A(7,49,46)             98.017          estimate D2E/DX2                !
 ! A88   A(14,49,21)            97.2119         estimate D2E/DX2                !
 ! A89   A(14,49,46)            97.0098         estimate D2E/DX2                !
 ! A90   A(21,49,46)           146.4624         estimate D2E/DX2                !
 ! D1    D(22,1,2,3)           178.6685         estimate D2E/DX2                !
 ! D2    D(22,1,2,25)           58.5769         estimate D2E/DX2                !
 ! D3    D(22,1,2,26)          -57.9492         estimate D2E/DX2                !
 ! D4    D(23,1,2,3)            58.943          estimate D2E/DX2                !
 ! D5    D(23,1,2,25)          -61.1487         estimate D2E/DX2                !
 ! D6    D(23,1,2,26)         -177.6748         estimate D2E/DX2                !
 ! D7    D(24,1,2,3)           -61.7058         estimate D2E/DX2                !
 ! D8    D(24,1,2,25)          178.2026         estimate D2E/DX2                !
 ! D9    D(24,1,2,26)           61.6764         estimate D2E/DX2                !
 ! D10   D(1,2,3,4)            -93.5579         estimate D2E/DX2                !
 ! D11   D(1,2,3,5)             80.5548         estimate D2E/DX2                !
 ! D12   D(25,2,3,4)            27.2239         estimate D2E/DX2                !
 ! D13   D(25,2,3,5)          -158.6634         estimate D2E/DX2                !
 ! D14   D(26,2,3,4)           143.4693         estimate D2E/DX2                !
 ! D15   D(26,2,3,5)           -42.4181         estimate D2E/DX2                !
 ! D16   D(2,3,4,7)            173.9077         estimate D2E/DX2                !
 ! D17   D(2,3,4,27)            -7.8653         estimate D2E/DX2                !
 ! D18   D(5,3,4,7)             -1.0205         estimate D2E/DX2                !
 ! D19   D(5,3,4,27)           177.2065         estimate D2E/DX2                !
 ! D20   D(2,3,5,6)           -174.9509         estimate D2E/DX2                !
 ! D21   D(2,3,5,28)             6.2236         estimate D2E/DX2                !
 ! D22   D(4,3,5,6)              0.4537         estimate D2E/DX2                !
 ! D23   D(4,3,5,28)          -178.3718         estimate D2E/DX2                !
 ! D24   D(3,4,7,6)              1.2294         estimate D2E/DX2                !
 ! D25   D(3,4,7,49)          -160.1675         estimate D2E/DX2                !
 ! D26   D(27,4,7,6)          -177.1187         estimate D2E/DX2                !
 ! D27   D(27,4,7,49)           21.4844         estimate D2E/DX2                !
 ! D28   D(3,5,6,7)              0.3045         estimate D2E/DX2                !
 ! D29   D(3,5,6,29)          -179.3284         estimate D2E/DX2                !
 ! D30   D(28,5,6,7)           179.1263         estimate D2E/DX2                !
 ! D31   D(28,5,6,29)           -0.5066         estimate D2E/DX2                !
 ! D32   D(5,6,7,4)             -0.9284         estimate D2E/DX2                !
 ! D33   D(5,6,7,49)           159.092          estimate D2E/DX2                !
 ! D34   D(29,6,7,4)           178.6968         estimate D2E/DX2                !
 ! D35   D(29,6,7,49)          -21.2827         estimate D2E/DX2                !
 ! D36   D(4,7,49,14)           72.2468         estimate D2E/DX2                !
 ! D37   D(4,7,49,21)          177.2076         estimate D2E/DX2                !
 ! D38   D(4,7,49,46)          -32.0437         estimate D2E/DX2                !
 ! D39   D(6,7,49,14)          -85.0751         estimate D2E/DX2                !
 ! D40   D(6,7,49,21)           19.8857         estimate D2E/DX2                !
 ! D41   D(6,7,49,46)          170.6343         estimate D2E/DX2                !
 ! D42   D(30,8,9,10)          -59.3961         estimate D2E/DX2                !
 ! D43   D(30,8,9,33)           61.1647         estimate D2E/DX2                !
 ! D44   D(30,8,9,34)          177.4003         estimate D2E/DX2                !
 ! D45   D(31,8,9,10)         -179.1095         estimate D2E/DX2                !
 ! D46   D(31,8,9,33)          -58.5488         estimate D2E/DX2                !
 ! D47   D(31,8,9,34)           57.6869         estimate D2E/DX2                !
 ! D48   D(32,8,9,10)           61.022          estimate D2E/DX2                !
 ! D49   D(32,8,9,33)         -178.4172         estimate D2E/DX2                !
 ! D50   D(32,8,9,34)          -62.1816         estimate D2E/DX2                !
 ! D51   D(8,9,10,11)           90.4852         estimate D2E/DX2                !
 ! D52   D(8,9,10,12)          -85.0851         estimate D2E/DX2                !
 ! D53   D(33,9,10,11)         -30.6122         estimate D2E/DX2                !
 ! D54   D(33,9,10,12)         153.8175         estimate D2E/DX2                !
 ! D55   D(34,9,10,11)        -146.618          estimate D2E/DX2                !
 ! D56   D(34,9,10,12)          37.8117         estimate D2E/DX2                !
 ! D57   D(9,10,11,14)        -175.376          estimate D2E/DX2                !
 ! D58   D(9,10,11,35)           7.7069         estimate D2E/DX2                !
 ! D59   D(12,10,11,14)          0.8049         estimate D2E/DX2                !
 ! D60   D(12,10,11,35)       -176.1122         estimate D2E/DX2                !
 ! D61   D(9,10,12,13)         176.2695         estimate D2E/DX2                !
 ! D62   D(9,10,12,36)          -5.6442         estimate D2E/DX2                !
 ! D63   D(11,10,12,13)         -0.2928         estimate D2E/DX2                !
 ! D64   D(11,10,12,36)        177.7935         estimate D2E/DX2                !
 ! D65   D(10,11,14,13)         -1.0326         estimate D2E/DX2                !
 ! D66   D(10,11,14,49)        169.0412         estimate D2E/DX2                !
 ! D67   D(35,11,14,13)        176.1116         estimate D2E/DX2                !
 ! D68   D(35,11,14,49)        -13.8146         estimate D2E/DX2                !
 ! D69   D(10,12,13,14)         -0.3471         estimate D2E/DX2                !
 ! D70   D(10,12,13,37)        178.7304         estimate D2E/DX2                !
 ! D71   D(36,12,13,14)       -178.4259         estimate D2E/DX2                !
 ! D72   D(36,12,13,37)          0.6517         estimate D2E/DX2                !
 ! D73   D(12,13,14,11)          0.8343         estimate D2E/DX2                !
 ! D74   D(12,13,14,49)       -168.116          estimate D2E/DX2                !
 ! D75   D(37,13,14,11)       -178.2224         estimate D2E/DX2                !
 ! D76   D(37,13,14,49)         12.8272         estimate D2E/DX2                !
 ! D77   D(11,14,49,7)         -56.122          estimate D2E/DX2                !
 ! D78   D(11,14,49,21)       -161.7712         estimate D2E/DX2                !
 ! D79   D(11,14,49,46)         48.6805         estimate D2E/DX2                !
 ! D80   D(13,14,49,7)         111.3925         estimate D2E/DX2                !
 ! D81   D(13,14,49,21)          5.7434         estimate D2E/DX2                !
 ! D82   D(13,14,49,46)       -143.805          estimate D2E/DX2                !
 ! D83   D(38,15,16,17)        -60.4228         estimate D2E/DX2                !
 ! D84   D(38,15,16,41)        177.6235         estimate D2E/DX2                !
 ! D85   D(38,15,16,42)         61.4396         estimate D2E/DX2                !
 ! D86   D(39,15,16,17)         60.8335         estimate D2E/DX2                !
 ! D87   D(39,15,16,41)        -61.1202         estimate D2E/DX2                !
 ! D88   D(39,15,16,42)       -177.3042         estimate D2E/DX2                !
 ! D89   D(40,15,16,17)       -179.817          estimate D2E/DX2                !
 ! D90   D(40,15,16,41)         58.2293         estimate D2E/DX2                !
 ! D91   D(40,15,16,42)        -57.9547         estimate D2E/DX2                !
 ! D92   D(15,16,17,18)         -1.2926         estimate D2E/DX2                !
 ! D93   D(15,16,17,19)        178.4509         estimate D2E/DX2                !
 ! D94   D(41,16,17,18)        120.5154         estimate D2E/DX2                !
 ! D95   D(41,16,17,19)        -59.741          estimate D2E/DX2                !
 ! D96   D(42,16,17,18)       -123.0477         estimate D2E/DX2                !
 ! D97   D(42,16,17,19)         56.6958         estimate D2E/DX2                !
 ! D98   D(16,17,18,21)        179.7615         estimate D2E/DX2                !
 ! D99   D(16,17,18,43)          0.2558         estimate D2E/DX2                !
 ! D100  D(19,17,18,21)         -0.0178         estimate D2E/DX2                !
 ! D101  D(19,17,18,43)       -179.5234         estimate D2E/DX2                !
 ! D102  D(16,17,19,20)       -179.813          estimate D2E/DX2                !
 ! D103  D(16,17,19,44)          0.0456         estimate D2E/DX2                !
 ! D104  D(18,17,19,20)         -0.0115         estimate D2E/DX2                !
 ! D105  D(18,17,19,44)        179.847          estimate D2E/DX2                !
 ! D106  D(17,18,21,20)          0.041          estimate D2E/DX2                !
 ! D107  D(17,18,21,49)       -179.7974         estimate D2E/DX2                !
 ! D108  D(43,18,21,20)        179.5876         estimate D2E/DX2                !
 ! D109  D(43,18,21,49)         -0.2509         estimate D2E/DX2                !
 ! D110  D(17,19,20,21)          0.038          estimate D2E/DX2                !
 ! D111  D(17,19,20,45)        179.9023         estimate D2E/DX2                !
 ! D112  D(44,19,20,21)       -179.8208         estimate D2E/DX2                !
 ! D113  D(44,19,20,45)          0.0434         estimate D2E/DX2                !
 ! D114  D(19,20,21,18)         -0.048          estimate D2E/DX2                !
 ! D115  D(19,20,21,49)        179.7957         estimate D2E/DX2                !
 ! D116  D(45,20,21,18)       -179.9094         estimate D2E/DX2                !
 ! D117  D(45,20,21,49)         -0.0657         estimate D2E/DX2                !
 ! D118  D(18,21,49,7)         -71.2968         estimate D2E/DX2                !
 ! D119  D(18,21,49,14)         55.4143         estimate D2E/DX2                !
 ! D120  D(18,21,49,46)        169.8431         estimate D2E/DX2                !
 ! D121  D(20,21,49,7)         108.8924         estimate D2E/DX2                !
 ! D122  D(20,21,49,14)       -124.3965         estimate D2E/DX2                !
 ! D123  D(20,21,49,46)         -9.9676         estimate D2E/DX2                !
 ! D124  D(47,46,49,7)         -35.392          estimate D2E/DX2                !
 ! D125  D(47,46,49,14)       -161.9016         estimate D2E/DX2                !
 ! D126  D(47,46,49,21)         83.6141         estimate D2E/DX2                !
 ! D127  D(48,46,49,7)          94.0484         estimate D2E/DX2                !
 ! D128  D(48,46,49,14)        -32.4612         estimate D2E/DX2                !
 ! D129  D(48,46,49,21)       -146.9455         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    289 maximum allowed number of steps=    294.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756976   -2.925931    3.048505
      2          6           0       -2.328308   -3.744501    1.796966
      3          6           0       -1.142558   -3.144755    1.093686
      4          6           0       -1.067368   -2.258756    0.031687
      5          7           0        0.185498   -3.324279    1.514624
      6          6           0        1.009292   -2.559740    0.730648
      7          7           0        0.273337   -1.889571   -0.172997
      8          6           0       -1.587983    3.968648    2.839381
      9          6           0       -1.477806    4.301068    1.325015
     10          6           0       -0.506509    3.410165    0.601414
     11          6           0       -0.683347    2.200682   -0.049969
     12          7           0        0.874643    3.654772    0.541340
     13          6           0        1.481732    2.616504   -0.118370
     14          7           0        0.559453    1.710390   -0.479986
     15          6           0        5.760491    0.222902    2.232582
     16          6           0        6.113007   -0.178672    0.785120
     17          6           0        4.893324   -0.287649   -0.088362
     18          6           0        3.545991   -0.115845    0.188858
     19          7           0        4.940057   -0.607267   -1.454277
     20          6           0        3.663467   -0.621320   -1.955113
     21          7           0        2.794233   -0.324983   -0.977137
     22          1           0       -3.636752   -3.384369    3.515263
     23          1           0       -3.011621   -1.898664    2.771105
     24          1           0       -1.957491   -2.891530    3.800254
     25          1           0       -3.161391   -3.782285    1.086807
     26          1           0       -2.116710   -4.783021    2.088224
     27          1           0       -1.869866   -1.897582   -0.594159
     28          1           0        0.485229   -3.935612    2.264217
     29          1           0        2.080880   -2.518823    0.832345
     30          1           0       -1.916542    2.933009    2.985933
     31          1           0       -2.316884    4.631151    3.320656
     32          1           0       -0.625466    4.096777    3.351239
     33          1           0       -2.462531    4.188572    0.857582
     34          1           0       -1.192792    5.354923    1.198060
     35          1           0       -1.606470    1.690218   -0.270170
     36          1           0        1.339958    4.479591    0.899706
     37          1           0        2.538233    2.561683   -0.320752
     38          1           0        5.260241    1.198567    2.265662
     39          1           0        5.106405   -0.519972    2.705483
     40          1           0        6.671505    0.295186    2.835880
     41          1           0        6.649660   -1.138793    0.792704
     42          1           0        6.806559    0.561283    0.359315
     43          1           0        3.078974    0.144884    1.123735
     44          1           0        5.781309   -0.795436   -1.986980
     45          1           0        3.414125   -0.837376   -2.982050
     46          8           0       -0.662048   -0.179448   -2.396531
     47          1           0       -0.983317   -1.057474   -2.698688
     48          1           0       -1.523934    0.316745   -2.291916
     49         29           0        0.786698   -0.208882   -1.194997
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.555687   0.000000
     3  C    2.544710   1.503430   0.000000
     4  C    3.521518   2.629376   1.385096   0.000000
     5  N    3.342099   2.564278   1.404689   2.214524   0.000000
     6  C    4.437492   3.698684   2.259314   2.211709   1.370319
     7  N    4.542567   3.753675   2.277001   1.405590   2.216792
     8  C    6.996106   7.818400   7.338008   6.850894   7.621483
     9  C    7.538979   8.104152   7.456955   6.698690   7.806949
    10  C    7.155345   7.479140   6.604080   5.725017   6.831220
    11  C    6.338978   6.439120   5.485665   4.476687   5.807584
    12  N    7.923395   8.159947   7.113913   6.245075   7.080209
    13  C    7.662528   7.658153   6.445780   5.503507   6.296014
    14  N    6.704060   6.578716   5.380122   4.320009   5.428278
    15  C    9.117463   9.019907   7.764682   7.590930   6.646691
    16  C    9.557559   9.219261   7.844494   7.513468   6.749991
    17  C    8.679145   8.225342   6.781752   6.279293   5.827033
    18  C    7.470044   7.089467   5.654688   5.089190   4.831627
    19  N    9.213879   8.558151   7.066057   6.405050   6.229154
    20  C    8.459877   7.728760   6.225815   5.386035   5.607257
    21  N    7.333938   6.754937   5.266664   4.434993   4.691497
    22  H    1.096373   2.189581   3.484602   4.472588   4.314599
    23  H    1.094108   2.196128   2.803547   3.378490   3.719233
    24  H    1.097946   2.208671   2.837913   3.923623   3.162875
    25  H    2.178337   1.095345   2.117116   2.796310   3.405064
    26  H    2.186519   1.099149   2.149882   3.420874   2.785158
    27  H    3.887604   3.055938   2.221089   1.079876   3.272148
    28  H    3.485177   2.858468   2.155293   3.194776   1.012648
    29  H    5.336849   4.676935   3.294031   3.258858   2.169502
    30  H    5.919242   6.795023   6.412399   6.033497   6.762912
    31  H    7.574776   8.513126   8.173319   7.736241   8.533026
    32  H    7.345299   8.173193   7.602875   7.183836   7.687840
    33  H    7.450033   7.989625   7.454915   6.648054   7.992915
    34  H    8.628057   9.189538   8.500467   7.703523   8.793659
    35  H    5.800526   5.859204   5.045025   3.997017   5.616210
    36  H    8.731779   9.049693   8.020671   7.207912   7.912730
    37  H    8.336968   8.242324   6.936302   6.030025   6.599130
    38  H    9.049867   9.068609   7.825203   7.548666   6.839094
    39  H    8.230374   8.154627   6.966844   6.948959   5.787712
    40  H    9.965794   9.919428   8.713668   8.618368   7.544172
    41  H    9.837037   9.402243   8.051903   7.834921   6.861699
    42  H   10.528704  10.200608   8.801277   8.370107   7.763426
    43  H    6.869713   6.694718   5.352005   4.915507   4.534323
    44  H   10.138907   9.422373   7.934087   7.288395   7.068902
    45  H    8.877620   8.016602   6.534446   5.584506   6.068673
    46  O    6.448280   5.750778   4.604948   3.222429   5.089738
    47  H    6.298192   5.407404   4.331766   2.984140   4.925092
    48  H    6.368315   5.818909   4.856926   3.498684   5.537957
    49  Cu   6.160137   5.581730   4.192785   3.023954   4.172432
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344370   0.000000
     8  C    7.335696   6.845266   0.000000
     9  C    7.321859   6.605646   1.554331   0.000000
    10  C    6.160692   5.412492   2.547545   1.503571   0.000000
    11  C    5.112339   4.202446   3.506054   2.633129   1.385071
    12  N    6.218853   5.622418   3.382904   2.562394   1.403931
    13  C    5.266643   4.665610   4.472106   3.698646   2.258559
    14  N    4.461166   3.624338   4.552956   3.757668   2.279240
    15  C    5.707258   6.352811   8.270362   8.357515   7.217662
    16  C    5.632083   6.160106   8.984737   8.830628   7.532031
    17  C    4.573716   4.890562   8.288250   7.977798   6.580867
    18  C    3.563846   3.739961   7.075736   6.785168   5.387551
    19  N    4.902750   5.006422   9.054822   8.544307   7.073239
    20  C    4.244459   4.034523   8.463611   7.837208   6.338565
    21  N    3.331168   3.074003   7.225295   6.704519   5.228580
    22  H    5.479034   5.579111   7.662971   8.277933   8.028364
    23  H    4.557217   4.411209   6.037943   6.548316   6.258339
    24  H    4.281865   4.665537   6.936992   7.621704   7.214519
    25  H    4.360741   4.119081   8.100870   8.260254   7.682144
    26  H    4.069137   4.381495   8.799744   9.138455   8.481253
    27  H    3.237764   2.184207   6.803037   6.500785   5.608950
    28  H    2.125911   3.189231   8.191846   8.519302   7.596637
    29  H    1.077180   2.161916   7.718551   7.708300   6.473083
    30  H    6.619449   6.166984   1.096347   2.196070   2.811014
    31  H    8.335496   7.838027   1.096281   2.189883   3.487484
    32  H    7.338198   7.004602   1.097659   2.207669   2.836745
    33  H    7.590084   6.744693   2.177321   1.095825   2.120746
    34  H    8.228581   7.517448   2.184461   1.099073   2.146871
    35  H    5.089793   4.044503   3.854983   3.062304   2.219863
    36  H    7.049121   6.546342   3.549118   2.855267   2.154551
    37  H    5.447208   4.996524   5.384389   4.675744   3.292532
    38  H    5.878070   6.352391   7.409499   7.477406   6.396584
    39  H    4.984673   5.789645   8.061046   8.276470   7.167837
    40  H    6.681561   7.400207   9.039551   9.205491   8.137556
    41  H    5.816932   6.492591   9.906241   9.794445   8.481767
    42  H    6.594466   6.998073   9.393040   9.140529   7.852115
    43  H    3.428278   3.700286   6.272567   6.170788   4.877558
    44  H    5.768051   5.901307  10.014825   9.467757   7.995218
    45  H    4.746987   4.343091   9.055827   8.299723   6.801043
    46  O    4.270646   2.956953   6.743799   5.881359   4.679443
    47  H    4.241184   2.941204   7.503181   6.719277   5.574748
    48  H    4.881321   3.547934   6.298468   5.381370   4.356117
    49  Cu   3.046997   2.032914   6.274318   5.640752   4.242285
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.211641   0.000000
    13  C    2.205709   1.371778   0.000000
    14  N    1.403514   2.218800   1.342538   0.000000
    15  C    7.116509   6.205606   5.437286   6.051565   0.000000
    16  C    7.249078   6.495782   5.484342   6.000917   1.542944
    17  C    6.106761   5.664716   4.480398   4.788316   2.529708
    18  C    4.828109   4.634425   3.438210   3.563972   3.032419
    19  N    6.440445   6.218927   4.912979   5.050789   3.867198
    20  C    5.521599   5.682850   4.314753   4.153044   4.758887
    21  N    4.396838   4.672157   3.333539   3.063355   4.404675
    22  H    7.254397   8.873917   8.684045   7.715356  10.147209
    23  H    5.493993   7.135513   6.994714   6.028883   9.041073
    24  H    6.509860   7.841911   7.584346   6.770017   8.469033
    25  H    6.574865   8.479205   7.997221   6.816817   9.846538
    26  H    7.443017   9.085009   8.518850   7.478097   9.334367
    27  H    4.301132   6.296850   5.642389   4.351102   8.408880
    28  H    6.661466   7.793194   7.042724   6.278017   6.717338
    29  H    5.540140   6.297060   5.256845   4.682221   4.797630
    30  H    3.357644   3.779906   4.613582   4.431472   8.176127
    31  H    4.465057   4.343243   5.505923   5.590084   9.266097
    32  H    3.894450   3.215778   4.320842   4.666601   7.552400
    33  H    2.817952   3.394360   4.356729   4.130722   9.232294
    34  H    3.430211   2.756099   4.047840   4.378221   8.703793
    35  H    1.077598   3.267100   3.227699   2.176155   7.917632
    36  H    3.192033   1.012556   2.127833   3.190801   6.279894
    37  H    3.253033   2.169234   1.077106   2.160006   4.729943
    38  H    6.456982   5.314104   4.687354   5.467902   1.096935
    39  H    6.965321   6.326121   5.563262   5.983018   1.096962
    40  H    8.127293   7.082044   6.407016   7.096122   1.095052
    41  H    8.101554   7.509479   6.452890   6.843114   2.172115
    42  H    7.678140   6.692566   5.727643   6.407122   2.172070
    43  H    4.445104   4.185400   3.194200   3.372049   2.902785
    44  H    7.383801   7.090284   5.798224   5.984812   4.340754
    45  H    5.883551   6.248411   4.885089   4.571716   5.815669
    46  O    3.342428   5.068900   4.195612   2.955790   7.927142
    47  H    4.209664   6.012908   5.121779   3.868313   8.451966
    48  H    3.046659   4.992287   4.364312   3.092869   8.575706
    49  Cu   3.046001   4.236794   3.102419   2.060700   6.055853
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504152   0.000000
    18  C    2.636104   1.386244   0.000000
    19  N    2.564060   1.403589   2.210160   0.000000
    20  C    3.702035   2.260231   2.205882   1.371392   0.000000
    21  N    3.760481   2.279802   1.403005   2.216282   1.341574
    22  H   10.620168   9.764117   8.563879  10.294187   9.531666
    23  H    9.495333   8.559210   7.269712   9.096743   8.278016
    24  H    9.032362   8.296698   7.143873   8.966835   8.359023
    25  H    9.954471   8.858439   7.696627   9.064839   8.113178
    26  H    9.519787   8.607350   7.579994   8.932200   8.190163
    27  H    8.281505   6.970542   5.754929   6.984251   5.839419
    28  H    6.926342   6.186563   5.316578   6.689587   6.236062
    29  H    4.662251   3.706168   2.887028   4.130082   3.724919
    30  H    8.888183   8.136228   6.852620   8.902919   8.257342
    31  H   10.031271   9.370331   8.167952  10.144171   9.549177
    32  H    8.382807   7.842901   6.719218   8.729035   8.295346
    33  H    9.623821   8.662561   7.421424   9.118282   8.280952
    34  H    9.174197   8.398471   7.307794   8.955135   8.321132
    35  H    8.012285   6.796494   5.479090   7.038293   5.996205
    36  H    6.670423   6.027376   5.146836   6.661687   6.290308
    37  H    4.638050   3.703937   2.905931   4.134717   3.750839
    38  H    2.194539   2.808006   2.996573   4.147469   4.865862
    39  H    2.194887   2.811574   2.988580   4.164000   4.879907
    40  H    2.177631   3.471717   4.116371   4.713574   5.730784
    41  H    1.099948   2.141364   3.323223   2.873010   4.090920
    42  H    1.099935   2.140460   3.334496   2.852798   4.078499
    43  H    3.069968   2.224439   1.077070   3.267339   3.226144
    44  H    2.859189   2.156644   3.192610   1.013353   2.125226
    45  H    4.680750   3.296007   3.254636   2.171522   1.078634
    46  O    7.484936   6.016769   4.939218   5.696881   4.370375
    47  H    7.954057   6.476214   5.453368   6.069399   4.726070
    48  H    8.248422   6.811912   5.660876   6.583207   5.282285
    49  Cu   5.682547   4.253848   3.088269   4.180470   3.003944
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.420158   0.000000
    23  H    7.087576   1.775353   0.000000
    24  H    7.210375   1.773141   1.776547   0.000000
    25  H    7.189037   2.506333   2.531268   3.099293   0.000000
    26  H    7.306703   2.510617   3.096241   2.556196   1.759451
    27  H    4.936959   4.713785   3.553675   4.506271   2.836510
    28  H    5.373501   4.342777   4.078487   3.068615   3.835054
    29  H    2.931899   6.374836   5.484246   5.025518   5.398379
    30  H    6.965044   6.568758   4.958872   5.881331   7.088829
    31  H    8.316117   8.125791   6.589624   7.546516   8.745809
    32  H    7.069734   8.066120   6.478858   7.128277   8.581269
    33  H    7.167422   8.111196   6.404492   7.683894   8.004718
    34  H    7.272495   9.365767   7.641802   8.681023   9.347531
    35  H    4.891526   6.648532   4.909570   6.138728   5.848714
    36  H    5.359234   9.666988   7.944842   8.580197   9.410406
    37  H    2.971400   9.391538   7.762419   8.181183   8.643660
    38  H    4.349499  10.085697   8.847147   8.436796   9.855073
    39  H    4.352683   9.235979   8.234528   7.531364   9.034337
    40  H    5.473294  10.966351   9.928751   9.249040  10.787533
    41  H    4.319600  10.874981   9.890997   9.284422  10.165199
    42  H    4.320918  11.601333  10.405034  10.028487  10.897516
    43  H    2.171524   7.954622   6.632139   6.461389   7.373342
    44  H    3.188061  11.210581  10.058434   9.888110   9.916719
    45  H    2.160206   9.920540   8.689956   8.892326   8.274388
    46  O    3.739216   7.353210   5.931329   6.887213   5.600071
    47  H    4.215467   7.146212   5.894086   6.822684   5.147677
    48  H    4.559279   7.203164   5.723236   6.898952   5.558695
    49  Cu   2.022656   7.199804   5.745655   6.299183   5.793379
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.947388   0.000000
    28  H    2.742109   4.227334   0.000000
    29  H    4.931895   4.246086   2.569757   0.000000
    30  H    7.770654   6.012807   7.312136   7.095054   0.000000
    31  H    9.496610   7.625612   9.075094   8.755235   1.776513
    32  H    9.092295   7.283340   8.181353   7.578608   1.776142
    33  H    9.062205   6.284908   8.756157   8.101381   2.530696
    34  H   10.218803   7.501287   9.500868   8.535019   3.096122
    35  H    6.908342   3.612015   6.515235   5.703342   3.498983
    36  H    9.957766   7.294034   8.567852   7.037848   4.165219
    37  H    9.023100   6.276236   7.287780   5.229756   5.560312
    38  H    9.498962   8.282701   7.011457   5.097227   7.418443
    39  H    8.409993   7.839248   5.763383   4.081403   7.830933
    40  H   10.177421   9.461946   7.516413   5.745140   8.985276
    41  H    9.581650   8.664957   6.927320   4.772819   9.734970
    42  H   10.543977   9.068378   7.988112   5.660641   9.413644
    43  H    7.225622   5.622619   4.967762   2.859447   6.016361
    44  H    9.740987   7.854626   7.482102   4.961031   9.893840
    45  H    8.477377   5.894626   6.760238   4.376576   8.845826
    46  O    6.589534   2.767554   6.094882   4.839625   6.342875
    47  H    6.170803   2.433268   5.922055   4.898269   7.007837
    48  H    6.748676   2.811635   6.548101   5.549427   5.903784
    49  Cu   6.334987   3.204691   5.093679   3.334794   5.887203
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.774087   0.000000
    33  H    2.506755   3.098638   0.000000
    34  H    2.508554   2.557532   1.757423   0.000000
    35  H    4.695509   4.457409   2.871661   3.969495   0.000000
    36  H    4.388219   3.165352   3.813842   2.696302   4.222635
    37  H    6.412075   5.084193   5.389145   4.901992   4.235631
    38  H    8.385015   6.649785   8.400240   7.749626   7.336476
    39  H    9.056364   7.388215   9.103511   8.744518   7.668255
    40  H    9.991333   8.243996  10.124363   9.493712   8.950896
    41  H   10.958180   9.321199  10.555428  10.190030   8.791853
    42  H   10.419721   8.757073   9.966019   9.363338   8.511745
    43  H    7.353118   5.856800   6.865168   6.737805   5.126833
    44  H   11.099530   9.668355  10.044539   9.829012   7.981553
    45  H   10.122912   8.987475   8.633540   8.777333   6.240945
    46  O    7.652880   7.164098   5.736775   6.620577   2.984794
    47  H    8.388764   7.955877   6.508159   7.506488   3.719655
    48  H    7.123470   6.851356   5.078518   6.137819   2.445546
    49  Cu   7.310900   6.418814   5.840220   6.371894   3.192043
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.569777   0.000000
    38  H    5.291462   3.994615   0.000000
    39  H    6.514797   5.024958   1.780585   0.000000
    40  H    7.048646   5.673206   1.770003   1.769470   0.000000
    41  H    7.731146   5.642441   3.092465   2.534423   2.496265
    42  H    6.747510   4.762636   2.536018   3.092594   2.494478
    43  H    4.675901   2.867030   2.678091   2.656019   3.982500
    44  H    7.475591   4.956219   4.725730   4.748746   5.024130
    45  H    6.902198   4.404917   5.923824   5.942440   6.763249
    46  O    6.048128   4.697282   7.662146   7.708538   9.021330
    47  H    7.000367   5.581594   8.289542   8.159576   9.542402
    48  H    5.976421   5.042463   8.220350   8.344788   9.667470
    49  Cu   5.164848   3.392375   5.828350   5.828412   7.150735
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.761449   0.000000
    43  H    3.808833   3.827874   0.000000
    44  H    2.932332   2.897745   4.226507   0.000000
    45  H    4.980794   4.962819   4.234930   2.568167   0.000000
    46  O    8.034466   7.995215   5.147107   6.485678   4.170238
    47  H    8.393972   8.523727   5.706031   6.807008   4.412055
    48  H    8.856699   8.745624   5.734368   7.395709   5.117881
    49  Cu   6.260193   6.264804   3.279664   5.090916   3.239126
                   46         47         48         49
    46  O    0.000000
    47  H    0.982569   0.000000
    48  H    1.000000   1.531734   0.000000
    49  Cu   1.882396   2.472680   2.611233   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.624566   -2.315976    1.957638
      2          6           0       -4.043635   -3.222976    0.835125
      3          6           0       -2.666591   -2.799113    0.405716
      4          6           0       -2.249678   -1.965444   -0.618818
      5          7           0       -1.495756   -3.128009    1.108653
      6          6           0       -0.430301   -2.498464    0.520220
      7          7           0       -0.860422   -1.772750   -0.526520
      8          6           0       -2.561607    4.369044    1.971877
      9          6           0       -2.083929    4.634216    0.516729
     10          6           0       -1.101648    3.605782    0.028700
     11          6           0       -1.287045    2.406473   -0.638912
     12          7           0        0.279382    3.674760    0.271645
     13          6           0        0.876417    2.547575   -0.233112
     14          7           0       -0.054174    1.751440   -0.783179
     15          6           0        4.199607   -0.278818    3.012192
     16          6           0        4.802931   -0.769400    1.679524
     17          6           0        3.797993   -0.755250    0.560429
     18          6           0        2.456146   -0.408195    0.534456
     19          7           0        4.098264   -1.123834   -0.760194
     20          6           0        2.969668   -0.995979   -1.528726
     21          7           0        1.954567   -0.561316   -0.766849
     22          1           0       -5.636069   -2.645651    2.222611
     23          1           0       -4.678782   -1.274920    1.625470
     24          1           0       -4.009454   -2.355964    2.866221
     25          1           0       -4.700712   -3.180773   -0.040231
     26          1           0       -4.035527   -4.269378    1.171435
     27          1           0       -2.844147   -1.528572   -1.407414
     28          1           0       -1.446811   -3.746351    1.909100
     29          1           0        0.589901   -2.587599    0.854229
     30          1           0       -3.044473    3.387748    2.048525
     31          1           0       -3.286144    5.132735    2.277907
     32          1           0       -1.724668    4.393704    2.681651
     33          1           0       -2.949981    4.629308   -0.154659
     34          1           0       -1.645109    5.639643    0.449550
     35          1           0       -2.198248    2.007547   -1.053382
     36          1           0        0.758017    4.446936    0.718772
     37          1           0        1.935636    2.355172   -0.198554
     38          1           0        3.833769    0.751992    2.929361
     39          1           0        3.368608   -0.918396    3.334228
     40          1           0        4.959702   -0.300073    3.800192
     41          1           0        5.197179   -1.787953    1.809926
     42          1           0        5.661536   -0.136040    1.412108
     43          1           0        1.835042   -0.060257    1.342694
     44          1           0        5.003655   -1.432817   -1.094381
     45          1           0        2.923245   -1.213711   -2.584136
     46          8           0       -1.063679   -0.035228   -2.910482
     47          1           0       -1.421946   -0.876179   -3.270884
     48          1           0       -1.856628    0.567422   -3.000182
     49         29           0        0.074009   -0.204091   -1.420325
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1948400      0.1685339      0.1215057
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2223.6881852620 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13218 LenP2D=   52070.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.64D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 EnCoef did   100 forward-backward iterations
 EnCoef did     2 forward-backward iterations
 EnCoef did     2 forward-backward iterations
 EnCoef did     2 forward-backward iterations
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1186.56487774     A.U. after   28 cycles
            NFock= 28  Conv=0.41D-08     -V/T= 2.0675
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -19.47160 -14.62738 -14.62616 -14.61989 -14.60686
 Alpha  occ. eigenvalues --  -14.60236 -14.59444 -10.50631 -10.50294 -10.49573
 Alpha  occ. eigenvalues --  -10.47174 -10.46929 -10.46316 -10.45044 -10.44927
 Alpha  occ. eigenvalues --  -10.44343 -10.40167 -10.39702 -10.39286 -10.36489
 Alpha  occ. eigenvalues --  -10.36050 -10.35627  -4.69452  -3.22599  -3.20958
 Alpha  occ. eigenvalues --   -3.16387  -1.34346  -1.27272  -1.26902  -1.26257
 Alpha  occ. eigenvalues --   -1.13337  -1.12912  -1.12282  -1.01969  -1.01592
 Alpha  occ. eigenvalues --   -1.00979  -0.95002  -0.94576  -0.94067  -0.86916
 Alpha  occ. eigenvalues --   -0.86835  -0.86316  -0.85812  -0.84513  -0.84249
 Alpha  occ. eigenvalues --   -0.83846  -0.82827  -0.82201  -0.81896  -0.78627
 Alpha  occ. eigenvalues --   -0.77476  -0.76895  -0.76302  -0.71329  -0.70765
 Alpha  occ. eigenvalues --   -0.69972  -0.69301  -0.68991  -0.68456  -0.67834
 Alpha  occ. eigenvalues --   -0.67589  -0.67169  -0.67083  -0.66377  -0.65866
 Alpha  occ. eigenvalues --   -0.65623  -0.65044  -0.64316  -0.64123  -0.63775
 Alpha  occ. eigenvalues --   -0.63478  -0.62665  -0.62206  -0.61928  -0.60478
 Alpha  occ. eigenvalues --   -0.57719  -0.57381  -0.56819  -0.56732  -0.55535
 Alpha  occ. eigenvalues --   -0.55442  -0.54948  -0.54519  -0.54119  -0.53900
 Alpha  occ. eigenvalues --   -0.53602  -0.53278  -0.52899  -0.52545  -0.47173
 Alpha  occ. eigenvalues --   -0.46667  -0.45999
 Alpha virt. eigenvalues --   -0.25829  -0.23472  -0.23398  -0.22597  -0.19786
 Alpha virt. eigenvalues --   -0.19672  -0.19097  -0.18692  -0.17570  -0.17056
 Alpha virt. eigenvalues --   -0.13840  -0.13123  -0.12662  -0.11718  -0.11263
 Alpha virt. eigenvalues --   -0.10260  -0.09578  -0.08992  -0.08314  -0.07534
 Alpha virt. eigenvalues --   -0.07040  -0.06271  -0.05310  -0.05179  -0.04623
 Alpha virt. eigenvalues --   -0.04257  -0.03956  -0.03446  -0.03226  -0.02865
 Alpha virt. eigenvalues --   -0.02169  -0.01757  -0.01196  -0.00600  -0.00325
 Alpha virt. eigenvalues --    0.00190   0.00780   0.01155   0.01382   0.01867
 Alpha virt. eigenvalues --    0.01994   0.02303   0.02420   0.03167   0.03475
 Alpha virt. eigenvalues --    0.03641   0.04007   0.04561   0.04743   0.05045
 Alpha virt. eigenvalues --    0.05542   0.06314   0.06797   0.08315   0.08436
 Alpha virt. eigenvalues --    0.09147   0.09534   0.10071   0.10596   0.10844
 Alpha virt. eigenvalues --    0.11326   0.12124   0.12273   0.12980   0.13204
 Alpha virt. eigenvalues --    0.13398   0.13869   0.14060   0.14314   0.14726
 Alpha virt. eigenvalues --    0.14802   0.16370   0.16578   0.17068   0.18113
 Alpha virt. eigenvalues --    0.19101   0.19267   0.20078   0.21053   0.21858
 Alpha virt. eigenvalues --    0.22517   0.23315   0.23557   0.24160   0.24536
 Alpha virt. eigenvalues --    0.24989   0.25611   0.26224   0.26739   0.27113
 Alpha virt. eigenvalues --    0.28362   0.28621   0.29707   0.30008   0.30486
 Alpha virt. eigenvalues --    0.30814   0.31177   0.31822   0.32439   0.33458
 Alpha virt. eigenvalues --    0.34434   0.34892   0.36613   0.38512   0.39733
 Alpha virt. eigenvalues --    0.41415   0.42917   0.43138   0.44125   0.45326
 Alpha virt. eigenvalues --    0.46910   0.49556   0.51627   0.53891   0.54416
 Alpha virt. eigenvalues --    0.55921   0.56059   0.58851   0.60966   0.61645
 Alpha virt. eigenvalues --    0.62063   0.63874   0.65048   0.65718   0.66476
 Alpha virt. eigenvalues --    0.67831   0.68403   0.68635   0.71841   0.72344
 Alpha virt. eigenvalues --    0.74919   0.75958   0.78105   0.79426   0.81189
 Alpha virt. eigenvalues --    0.82802   0.83431   0.85567   0.86196   0.87825
 Alpha virt. eigenvalues --    0.88975   0.89889   0.90899   0.91319   0.92328
 Alpha virt. eigenvalues --    0.92910   0.93245   0.94056   0.94173   0.94720
 Alpha virt. eigenvalues --    0.95037   0.95813   0.96870   0.97230   0.97315
 Alpha virt. eigenvalues --    0.97732   0.98233   0.98526   0.99075   0.99357
 Alpha virt. eigenvalues --    1.04319   1.05693   1.06201   1.10963   1.11653
 Alpha virt. eigenvalues --    1.12205   1.20833   1.23401   1.24680   1.30085
 Alpha virt. eigenvalues --    1.31303   1.35108   1.37360   1.38541   1.40411
 Alpha virt. eigenvalues --    1.49171   1.50067   1.52075   1.60629   7.43718
  Beta  occ. eigenvalues --  -19.46993 -14.62727 -14.62609 -14.61983 -14.60405
  Beta  occ. eigenvalues --  -14.59982 -14.59218 -10.50626 -10.50301 -10.49579
  Beta  occ. eigenvalues --  -10.47165 -10.46919 -10.46304 -10.45040 -10.44933
  Beta  occ. eigenvalues --  -10.44338 -10.40166 -10.39700 -10.39284 -10.36488
  Beta  occ. eigenvalues --  -10.36050 -10.35627  -4.64931  -3.15566  -3.15206
  Beta  occ. eigenvalues --   -3.14908  -1.34006  -1.27125  -1.26778  -1.26145
  Beta  occ. eigenvalues --   -1.13085  -1.12677  -1.12072  -1.01940  -1.01561
  Beta  occ. eigenvalues --   -1.00949  -0.94964  -0.94539  -0.94032  -0.86749
  Beta  occ. eigenvalues --   -0.86614  -0.86175  -0.85697  -0.84396  -0.84115
  Beta  occ. eigenvalues --   -0.83745  -0.82811  -0.82185  -0.81883  -0.77399
  Beta  occ. eigenvalues --   -0.77047  -0.76794  -0.76227  -0.70529  -0.69820
  Beta  occ. eigenvalues --   -0.69517  -0.68849  -0.68365  -0.67683  -0.67487
  Beta  occ. eigenvalues --   -0.67106  -0.66835  -0.66071  -0.65278  -0.64807
  Beta  occ. eigenvalues --   -0.64545  -0.64209  -0.63984  -0.63562  -0.63244
  Beta  occ. eigenvalues --   -0.62406  -0.61945  -0.61378  -0.59957  -0.58760
  Beta  occ. eigenvalues --   -0.57453  -0.57120  -0.56651  -0.56014  -0.55262
  Beta  occ. eigenvalues --   -0.55210  -0.54769  -0.54404  -0.53963  -0.53518
  Beta  occ. eigenvalues --   -0.53247  -0.52776  -0.52521  -0.47165  -0.46665
  Beta  occ. eigenvalues --   -0.45991
  Beta virt. eigenvalues --   -0.39186  -0.25723  -0.23369  -0.23277  -0.22491
  Beta virt. eigenvalues --   -0.19728  -0.19527  -0.19037  -0.18624  -0.17474
  Beta virt. eigenvalues --   -0.17023  -0.13707  -0.13016  -0.12593  -0.11680
  Beta virt. eigenvalues --   -0.11220  -0.10193  -0.09483  -0.08952  -0.08291
  Beta virt. eigenvalues --   -0.07484  -0.06998  -0.06219  -0.05249  -0.05080
  Beta virt. eigenvalues --   -0.04594  -0.04218  -0.03937  -0.03422  -0.03190
  Beta virt. eigenvalues --   -0.02792  -0.02096  -0.01709  -0.01164  -0.00578
  Beta virt. eigenvalues --   -0.00302   0.00212   0.00861   0.01201   0.01428
  Beta virt. eigenvalues --    0.01870   0.02002   0.02317   0.02428   0.03235
  Beta virt. eigenvalues --    0.03500   0.03672   0.04120   0.04589   0.04777
  Beta virt. eigenvalues --    0.05054   0.05590   0.06344   0.06836   0.08336
  Beta virt. eigenvalues --    0.08437   0.09174   0.09556   0.10091   0.10619
  Beta virt. eigenvalues --    0.10933   0.11337   0.12160   0.12286   0.12990
  Beta virt. eigenvalues --    0.13218   0.13409   0.13882   0.14081   0.14341
  Beta virt. eigenvalues --    0.14746   0.14842   0.16399   0.16588   0.17129
  Beta virt. eigenvalues --    0.18144   0.19122   0.19289   0.20154   0.21119
  Beta virt. eigenvalues --    0.21930   0.22613   0.23341   0.23591   0.24224
  Beta virt. eigenvalues --    0.24587   0.25081   0.25647   0.26287   0.26776
  Beta virt. eigenvalues --    0.27180   0.28381   0.28672   0.29765   0.30046
  Beta virt. eigenvalues --    0.30571   0.30874   0.31197   0.31888   0.32549
  Beta virt. eigenvalues --    0.33540   0.34577   0.34920   0.36659   0.38625
  Beta virt. eigenvalues --    0.39785   0.41491   0.42998   0.43182   0.44203
  Beta virt. eigenvalues --    0.45469   0.47131   0.49695   0.51771   0.53941
  Beta virt. eigenvalues --    0.54604   0.56011   0.56158   0.58999   0.61092
  Beta virt. eigenvalues --    0.61778   0.62137   0.63939   0.65193   0.65798
  Beta virt. eigenvalues --    0.66559   0.67872   0.68508   0.68771   0.71909
  Beta virt. eigenvalues --    0.72396   0.74994   0.75978   0.78371   0.79622
  Beta virt. eigenvalues --    0.81384   0.83280   0.83564   0.85656   0.86477
  Beta virt. eigenvalues --    0.87872   0.89012   0.90063   0.90942   0.91376
  Beta virt. eigenvalues --    0.92396   0.92917   0.93303   0.94121   0.94193
  Beta virt. eigenvalues --    0.94949   0.95084   0.96186   0.96913   0.97249
  Beta virt. eigenvalues --    0.97400   0.97776   0.98251   0.98669   0.99319
  Beta virt. eigenvalues --    0.99457   1.05211   1.05809   1.06261   1.10988
  Beta virt. eigenvalues --    1.11673   1.12243   1.20870   1.23435   1.24784
  Beta virt. eigenvalues --    1.30105   1.31330   1.35186   1.37471   1.38652
  Beta virt. eigenvalues --    1.40529   1.49306   1.50257   1.52197   1.60821
  Beta virt. eigenvalues --    7.43713
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.309258   0.326056  -0.073345  -0.012261  -0.003371   0.000474
     2  C    0.326056   5.256449   0.321260  -0.051997  -0.036828   0.002772
     3  C   -0.073345   0.321260   4.743838   0.490367   0.376324  -0.078599
     4  C   -0.012261  -0.051997   0.490367   5.434188  -0.049739  -0.211819
     5  N   -0.003371  -0.036828   0.376324  -0.049739   6.486736   0.423973
     6  C    0.000474   0.002772  -0.078599  -0.211819   0.423973   5.148444
     7  N   -0.000307   0.002139  -0.097149   0.351599  -0.088802   0.481482
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
    10  C    0.000000   0.000000  -0.000004  -0.000032   0.000000   0.000013
    11  C   -0.000001  -0.000002  -0.000088  -0.001165  -0.000001   0.000275
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000003
    13  C    0.000000   0.000000   0.000009   0.000129   0.000002  -0.000167
    14  N    0.000000   0.000000  -0.000047   0.000115   0.000004   0.000227
    15  C    0.000000   0.000000   0.000000   0.000000  -0.000001  -0.000044
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000147
    17  C    0.000000   0.000000  -0.000006   0.000032  -0.000010  -0.001030
    18  C    0.000000   0.000000  -0.000196   0.000387  -0.000145  -0.001776
    19  N    0.000000   0.000000   0.000000   0.000002  -0.000001  -0.000210
    20  C    0.000000   0.000000  -0.000007  -0.000035  -0.000009   0.000943
    21  N    0.000000   0.000000   0.000006   0.001126   0.000015  -0.004201
    22  H    0.373152  -0.026609   0.005677  -0.000063   0.000039  -0.000004
    23  H    0.375277  -0.037089  -0.003631   0.003064  -0.000148  -0.000013
    24  H    0.375468  -0.036103  -0.002882   0.000373   0.001863   0.000008
    25  H   -0.036042   0.377096  -0.030556  -0.000663   0.002563   0.000077
    26  H   -0.038987   0.359804  -0.015683   0.003311  -0.005178   0.000455
    27  H    0.000370  -0.001402  -0.006669   0.335123   0.001885   0.005767
    28  H    0.000192  -0.004050  -0.013816   0.008027   0.300474  -0.026490
    29  H   -0.000004  -0.000371  -0.004206   0.006625  -0.021684   0.324888
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000001   0.000029   0.000468   0.000000  -0.000017
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000  -0.000002   0.000000   0.000001
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000011
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000015  -0.000011  -0.000003  -0.000128
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000004
    45  H    0.000000   0.000000   0.000000   0.000002   0.000000  -0.000055
    46  O    0.000001   0.000004   0.000989   0.005480   0.000000   0.000320
    47  H    0.000001  -0.000002   0.000303   0.004598  -0.000007   0.000048
    48  H    0.000000  -0.000001   0.000045   0.000499   0.000000  -0.000004
    49  Cu   0.000418  -0.001985   0.000238  -0.011287   0.001129  -0.017564
               7          8          9         10         11         12
     1  C   -0.000307   0.000000   0.000000   0.000000  -0.000001   0.000000
     2  C    0.002139   0.000000   0.000000   0.000000  -0.000002   0.000000
     3  C   -0.097149   0.000000   0.000000  -0.000004  -0.000088   0.000000
     4  C    0.351599   0.000000  -0.000001  -0.000032  -0.001165   0.000000
     5  N   -0.088802   0.000000   0.000000   0.000000  -0.000001   0.000000
     6  C    0.481482   0.000000   0.000000   0.000013   0.000275   0.000003
     7  N    6.534668   0.000000   0.000000  -0.000059  -0.000287   0.000001
     8  C    0.000000   5.310295   0.325052  -0.072994  -0.011687  -0.003630
     9  C    0.000000   0.325052   5.255017   0.319319  -0.052781  -0.034779
    10  C   -0.000059  -0.072994   0.319319   4.734531   0.506602   0.378502
    11  C   -0.000287  -0.011687  -0.052781   0.506602   5.402507  -0.049610
    12  N    0.000001  -0.003630  -0.034779   0.378502  -0.049610   6.488852
    13  C    0.000377   0.000354   0.002620  -0.082570  -0.211281   0.424852
    14  N   -0.012073  -0.000329   0.001908  -0.096434   0.355633  -0.088900
    15  C    0.000001   0.000000   0.000000   0.000000   0.000001  -0.000002
    16  C   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000001
    17  C    0.000040   0.000000   0.000000  -0.000011   0.000020  -0.000015
    18  C    0.000225   0.000000   0.000001  -0.000351   0.000340  -0.000303
    19  N    0.000044   0.000000   0.000000   0.000000   0.000002   0.000000
    20  C   -0.000478   0.000000   0.000000   0.000000  -0.000005  -0.000009
    21  N   -0.013382   0.000000   0.000000   0.000015   0.001302   0.000015
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H   -0.000066   0.000000   0.000000   0.000000  -0.000001   0.000000
    24  H    0.000005   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000213   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H   -0.000168   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H   -0.018215   0.000000   0.000000   0.000002  -0.000010   0.000000
    28  H    0.004612   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H   -0.010115   0.000000   0.000000  -0.000001  -0.000008   0.000000
    30  H    0.000000   0.375885  -0.036863  -0.004207   0.003195  -0.000080
    31  H    0.000000   0.372707  -0.026575   0.005795  -0.000048   0.000031
    32  H    0.000000   0.376097  -0.036839  -0.002308   0.000412   0.001583
    33  H    0.000000  -0.036087   0.377451  -0.030606  -0.000577   0.002321
    34  H    0.000000  -0.039488   0.360590  -0.016358   0.003766  -0.004947
    35  H   -0.000115   0.000250  -0.001022  -0.007452   0.334729   0.001922
    36  H    0.000000   0.000101  -0.004185  -0.014504   0.008017   0.299829
    37  H   -0.000004  -0.000003  -0.000372  -0.004159   0.006770  -0.022740
    38  H    0.000000   0.000000   0.000000  -0.000001   0.000000  -0.000002
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H   -0.000194   0.000000   0.000000   0.000044   0.000062  -0.000035
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H   -0.000016   0.000000   0.000000   0.000000   0.000001   0.000000
    46  O   -0.016657   0.000000   0.000003  -0.000090  -0.003023   0.000005
    47  H   -0.000687   0.000000   0.000000   0.000005  -0.000023   0.000000
    48  H    0.000419   0.000000  -0.000004   0.000207   0.003528  -0.000006
    49  Cu   0.171475   0.000220  -0.001663   0.000386  -0.008069   0.000641
              13         14         15         16         17         18
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000009  -0.000047   0.000000   0.000000  -0.000006  -0.000196
     4  C    0.000129   0.000115   0.000000   0.000000   0.000032   0.000387
     5  N    0.000002   0.000004  -0.000001   0.000000  -0.000010  -0.000145
     6  C   -0.000167   0.000227  -0.000044   0.000147  -0.001030  -0.001776
     7  N    0.000377  -0.012073   0.000001  -0.000001   0.000040   0.000225
     8  C    0.000354  -0.000329   0.000000   0.000000   0.000000   0.000000
     9  C    0.002620   0.001908   0.000000   0.000000   0.000000   0.000001
    10  C   -0.082570  -0.096434   0.000000   0.000000  -0.000011  -0.000351
    11  C   -0.211281   0.355633   0.000001   0.000000   0.000020   0.000340
    12  N    0.424852  -0.088900  -0.000002   0.000001  -0.000015  -0.000303
    13  C    5.155389   0.486701  -0.000034   0.000176  -0.000596  -0.001342
    14  N    0.486701   6.529142   0.000000   0.000001  -0.000052  -0.002586
    15  C   -0.000034   0.000000   5.285647   0.332446  -0.065926   0.005916
    16  C    0.000176   0.000001   0.332446   5.220964   0.332693  -0.077644
    17  C   -0.000596  -0.000052  -0.065926   0.332693   4.774484   0.532126
    18  C   -0.001342  -0.002586   0.005916  -0.077644   0.532126   5.445635
    19  N   -0.000269   0.000041   0.003703  -0.029879   0.356613  -0.067569
    20  C    0.000923   0.000031  -0.000487   0.001524  -0.081115  -0.210467
    21  N   -0.004612  -0.013117  -0.000493   0.004792  -0.102197   0.366416
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H   -0.000008  -0.000020   0.000000   0.000000   0.000000  -0.000002
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000014
    29  H    0.000000   0.000001  -0.000004  -0.000014   0.000636   0.004340
    30  H   -0.000001  -0.000060   0.000000   0.000000   0.000000   0.000000
    31  H   -0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H   -0.000015   0.000003   0.000000   0.000000   0.000000   0.000000
    33  H    0.000083   0.000199   0.000000   0.000000   0.000000   0.000000
    34  H    0.000455  -0.000170   0.000000   0.000000   0.000000   0.000000
    35  H    0.005720  -0.018169   0.000000   0.000000   0.000000  -0.000010
    36  H   -0.025478   0.004693   0.000000   0.000000   0.000001   0.000037
    37  H    0.322150  -0.010486  -0.000022   0.000001   0.000302   0.003620
    38  H    0.000058   0.000001   0.373381  -0.033814  -0.006587   0.005502
    39  H    0.000003   0.000000   0.373184  -0.033435  -0.007049   0.005997
    40  H    0.000000   0.000000   0.367345  -0.022490   0.004025  -0.000286
    41  H    0.000000   0.000000  -0.036018   0.366963  -0.020762  -0.000023
    42  H    0.000002   0.000000  -0.036156   0.367716  -0.021526   0.000398
    43  H    0.000148   0.000177   0.001210  -0.001747  -0.016077   0.330862
    44  H    0.000004   0.000000   0.000092  -0.002807  -0.012835   0.009125
    45  H   -0.000052  -0.000016   0.000002  -0.000277  -0.002518   0.004878
    46  O    0.000373  -0.010511   0.000000   0.000000  -0.000012   0.000357
    47  H   -0.000009   0.000717   0.000000   0.000000   0.000000  -0.000018
    48  H    0.000022  -0.000465   0.000000   0.000000   0.000000  -0.000007
    49  Cu  -0.012475   0.160202   0.000935  -0.002685  -0.002473  -0.010442
              19         20         21         22         23         24
     1  C    0.000000   0.000000   0.000000   0.373152   0.375277   0.375468
     2  C    0.000000   0.000000   0.000000  -0.026609  -0.037089  -0.036103
     3  C    0.000000  -0.000007   0.000006   0.005677  -0.003631  -0.002882
     4  C    0.000002  -0.000035   0.001126  -0.000063   0.003064   0.000373
     5  N   -0.000001  -0.000009   0.000015   0.000039  -0.000148   0.001863
     6  C   -0.000210   0.000943  -0.004201  -0.000004  -0.000013   0.000008
     7  N    0.000044  -0.000478  -0.013382   0.000000  -0.000066   0.000005
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000015   0.000000   0.000000   0.000000
    11  C    0.000002  -0.000005   0.001302   0.000000  -0.000001   0.000000
    12  N    0.000000  -0.000009   0.000015   0.000000   0.000000   0.000000
    13  C   -0.000269   0.000923  -0.004612   0.000000   0.000000   0.000000
    14  N    0.000041   0.000031  -0.013117   0.000000   0.000000   0.000000
    15  C    0.003703  -0.000487  -0.000493   0.000000   0.000000   0.000000
    16  C   -0.029879   0.001524   0.004792   0.000000   0.000000   0.000000
    17  C    0.356613  -0.081115  -0.102197   0.000000   0.000000   0.000000
    18  C   -0.067569  -0.210467   0.366416   0.000000   0.000000   0.000000
    19  N    6.485501   0.439879  -0.087171   0.000000   0.000000   0.000000
    20  C    0.439879   5.160821   0.448140   0.000000   0.000000   0.000000
    21  N   -0.087171   0.448140   6.556308   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.434826  -0.017973  -0.017721
    23  H    0.000000   0.000000   0.000000  -0.017973   0.497433  -0.022341
    24  H    0.000000   0.000000   0.000000  -0.017721  -0.022341   0.498088
    25  H    0.000000   0.000000   0.000000  -0.002134  -0.003151   0.002909
    26  H    0.000000   0.000000   0.000000  -0.002055   0.003082  -0.003051
    27  H    0.000000   0.000000   0.000001   0.000001  -0.000010   0.000005
    28  H    0.000000   0.000000   0.000002  -0.000015   0.000017   0.000103
    29  H   -0.000044   0.000175   0.001051   0.000000   0.000000   0.000001
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000001   0.000002   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
    37  H    0.000002   0.000164   0.001035   0.000000   0.000000   0.000000
    38  H    0.000001   0.000022  -0.000006   0.000000   0.000000   0.000000
    39  H   -0.000001   0.000022   0.000003   0.000000   0.000000   0.000000
    40  H   -0.000072   0.000003  -0.000005   0.000000   0.000000   0.000000
    41  H   -0.003577   0.000679  -0.000060   0.000000   0.000000   0.000000
    42  H   -0.003639   0.000698  -0.000072   0.000000   0.000000   0.000000
    43  H    0.001558   0.006362  -0.017010   0.000000   0.000000   0.000000
    44  H    0.301274  -0.027500   0.004450   0.000000   0.000000   0.000000
    45  H   -0.018182   0.325525  -0.011743   0.000000   0.000000   0.000000
    46  O    0.000000   0.000079  -0.003501   0.000000   0.000000   0.000000
    47  H    0.000000  -0.000050   0.000058   0.000000   0.000000   0.000000
    48  H    0.000000  -0.000007   0.000085   0.000000   0.000000   0.000000
    49  Cu   0.000623  -0.023487   0.174864  -0.000063   0.001135   0.000304
              25         26         27         28         29         30
     1  C   -0.036042  -0.038987   0.000370   0.000192  -0.000004   0.000000
     2  C    0.377096   0.359804  -0.001402  -0.004050  -0.000371   0.000000
     3  C   -0.030556  -0.015683  -0.006669  -0.013816  -0.004206   0.000000
     4  C   -0.000663   0.003311   0.335123   0.008027   0.006625   0.000000
     5  N    0.002563  -0.005178   0.001885   0.300474  -0.021684   0.000000
     6  C    0.000077   0.000455   0.005767  -0.026490   0.324888   0.000000
     7  N    0.000213  -0.000168  -0.018215   0.004612  -0.010115   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.375885
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.036863
    10  C    0.000000   0.000000   0.000002   0.000000  -0.000001  -0.004207
    11  C    0.000000   0.000000  -0.000010   0.000000  -0.000008   0.003195
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000080
    13  C    0.000000   0.000000  -0.000008   0.000000   0.000000  -0.000001
    14  N    0.000000   0.000000  -0.000020   0.000000   0.000001  -0.000060
    15  C    0.000000   0.000000   0.000000   0.000000  -0.000004   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000  -0.000014   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000636   0.000000
    18  C    0.000000   0.000000  -0.000002   0.000014   0.004340   0.000000
    19  N    0.000000   0.000000   0.000000   0.000000  -0.000044   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000175   0.000000
    21  N    0.000000   0.000000   0.000001   0.000002   0.001051   0.000000
    22  H   -0.002134  -0.002055   0.000001  -0.000015   0.000000   0.000000
    23  H   -0.003151   0.003082  -0.000010   0.000017   0.000000   0.000000
    24  H    0.002909  -0.003051   0.000005   0.000103   0.000001   0.000000
    25  H    0.477303  -0.022692   0.000924   0.000054   0.000001   0.000000
    26  H   -0.022692   0.488331   0.000057   0.000902   0.000000   0.000000
    27  H    0.000924   0.000057   0.436422  -0.000056  -0.000058   0.000000
    28  H    0.000054   0.000902  -0.000056   0.357699   0.000828   0.000000
    29  H    0.000001   0.000000  -0.000058   0.000828   0.405570   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.496783
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.018071
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.022049
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.003126
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.003084
    35  H    0.000000   0.000000  -0.000029   0.000000   0.000000  -0.000007
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000014
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000  -0.000002   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000  -0.000001  -0.000753   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000014   0.000000
    46  O    0.000000   0.000000  -0.001104   0.000000  -0.000003   0.000000
    47  H    0.000000   0.000000   0.000572   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000  -0.000036   0.000000   0.000000   0.000000
    49  Cu   0.000672   0.000494   0.000333   0.000909   0.003193   0.000854
              31         32         33         34         35         36
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000029   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000   0.000468   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000000   0.000000   0.000000   0.000000  -0.000017   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000  -0.000115   0.000000
     8  C    0.372707   0.376097  -0.036087  -0.039488   0.000250   0.000101
     9  C   -0.026575  -0.036839   0.377451   0.360590  -0.001022  -0.004185
    10  C    0.005795  -0.002308  -0.030606  -0.016358  -0.007452  -0.014504
    11  C   -0.000048   0.000412  -0.000577   0.003766   0.334729   0.008017
    12  N    0.000031   0.001583   0.002321  -0.004947   0.001922   0.299829
    13  C   -0.000004  -0.000015   0.000083   0.000455   0.005720  -0.025478
    14  N    0.000000   0.000003   0.000199  -0.000170  -0.018169   0.004693
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    18  C    0.000000   0.000000   0.000000   0.000000  -0.000010   0.000037
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
    21  N    0.000000   0.000000   0.000000   0.000000   0.000002   0.000001
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000  -0.000029   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H   -0.018071  -0.022049  -0.003126   0.003084  -0.000007   0.000014
    31  H    0.437839  -0.017853  -0.002166  -0.002060   0.000002  -0.000013
    32  H   -0.017853   0.496764   0.002916  -0.003013   0.000006   0.000031
    33  H   -0.002166   0.002916   0.478409  -0.023329   0.000836   0.000052
    34  H   -0.002060  -0.003013  -0.023329   0.492718   0.000062   0.001094
    35  H    0.000002   0.000006   0.000836   0.000062   0.437565  -0.000059
    36  H   -0.000013   0.000031   0.000052   0.001094  -0.000059   0.360202
    37  H    0.000000   0.000001   0.000001  -0.000001  -0.000066   0.000948
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000001  -0.000005
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000000   0.000000   0.000000   0.000000   0.000442   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000  -0.000014   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.001492   0.000000
    49  Cu  -0.000053   0.000277   0.000585   0.000403   0.001386   0.000904
              37         38         39         40         41         42
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C   -0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000001   0.000001   0.000011   0.000000   0.000000   0.000000
     7  N   -0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
     8  C   -0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C   -0.000372   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C   -0.004159  -0.000001   0.000000   0.000000   0.000000   0.000000
    11  C    0.006770   0.000000   0.000000   0.000000   0.000000   0.000000
    12  N   -0.022740  -0.000002   0.000000   0.000000   0.000000   0.000000
    13  C    0.322150   0.000058   0.000003   0.000000   0.000000   0.000002
    14  N   -0.010486   0.000001   0.000000   0.000000   0.000000   0.000000
    15  C   -0.000022   0.373381   0.373184   0.367345  -0.036018  -0.036156
    16  C    0.000001  -0.033814  -0.033435  -0.022490   0.366963   0.367716
    17  C    0.000302  -0.006587  -0.007049   0.004025  -0.020762  -0.021526
    18  C    0.003620   0.005502   0.005997  -0.000286  -0.000023   0.000398
    19  N    0.000002   0.000001  -0.000001  -0.000072  -0.003577  -0.003639
    20  C    0.000164   0.000022   0.000022   0.000003   0.000679   0.000698
    21  N    0.001035  -0.000006   0.000003  -0.000005  -0.000060  -0.000072
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000  -0.000002   0.000000   0.000001   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H   -0.000066   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000948   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.410222  -0.000009   0.000000   0.000000   0.000000   0.000000
    38  H   -0.000009   0.505534  -0.025294  -0.018299   0.003063  -0.003615
    39  H    0.000000  -0.025294   0.505201  -0.018423  -0.003638   0.003075
    40  H    0.000000  -0.018299  -0.018423   0.439696  -0.001596  -0.001636
    41  H    0.000000   0.003063  -0.003638  -0.001596   0.479397  -0.028780
    42  H    0.000000  -0.003615   0.003075  -0.001636  -0.028780   0.480722
    43  H   -0.000768   0.000063   0.000040   0.000003   0.000090   0.000087
    44  H   -0.000001   0.000001   0.000001  -0.000002   0.000227   0.000269
    45  H    0.000014   0.000000   0.000000   0.000000   0.000001   0.000000
    46  O   -0.000007   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Cu   0.003146   0.000594   0.000559  -0.000054   0.000328   0.000336
              43         44         45         46         47         48
     1  C    0.000000   0.000000   0.000000   0.000001   0.000001   0.000000
     2  C    0.000000   0.000000   0.000000   0.000004  -0.000002  -0.000001
     3  C    0.000015   0.000000   0.000000   0.000989   0.000303   0.000045
     4  C   -0.000011   0.000000   0.000002   0.005480   0.004598   0.000499
     5  N   -0.000003   0.000000   0.000000   0.000000  -0.000007   0.000000
     6  C   -0.000128   0.000004  -0.000055   0.000320   0.000048  -0.000004
     7  N   -0.000194   0.000000  -0.000016  -0.016657  -0.000687   0.000419
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000003   0.000000  -0.000004
    10  C    0.000044   0.000000   0.000000  -0.000090   0.000005   0.000207
    11  C    0.000062   0.000000   0.000001  -0.003023  -0.000023   0.003528
    12  N   -0.000035   0.000000   0.000000   0.000005   0.000000  -0.000006
    13  C    0.000148   0.000004  -0.000052   0.000373  -0.000009   0.000022
    14  N    0.000177   0.000000  -0.000016  -0.010511   0.000717  -0.000465
    15  C    0.001210   0.000092   0.000002   0.000000   0.000000   0.000000
    16  C   -0.001747  -0.002807  -0.000277   0.000000   0.000000   0.000000
    17  C   -0.016077  -0.012835  -0.002518  -0.000012   0.000000   0.000000
    18  C    0.330862   0.009125   0.004878   0.000357  -0.000018  -0.000007
    19  N    0.001558   0.301274  -0.018182   0.000000   0.000000   0.000000
    20  C    0.006362  -0.027500   0.325525   0.000079  -0.000050  -0.000007
    21  N   -0.017010   0.004450  -0.011743  -0.003501   0.000058   0.000085
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000  -0.001104   0.000572  -0.000036
    28  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H   -0.000753  -0.000001   0.000014  -0.000003   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000001   0.000000   0.000000   0.000442  -0.000014   0.001492
    36  H   -0.000005   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H   -0.000768  -0.000001   0.000014  -0.000007   0.000000   0.000000
    38  H    0.000063   0.000001   0.000000   0.000000   0.000000   0.000000
    39  H    0.000040   0.000001   0.000000   0.000000   0.000000   0.000000
    40  H    0.000003  -0.000002   0.000000   0.000000   0.000000   0.000000
    41  H    0.000090   0.000227   0.000001   0.000000   0.000000   0.000000
    42  H    0.000087   0.000269   0.000000   0.000000   0.000000   0.000000
    43  H    0.389955  -0.000046  -0.000067   0.000000   0.000000   0.000000
    44  H   -0.000046   0.352626   0.000350   0.000000   0.000000   0.000000
    45  H   -0.000067   0.000350   0.406231   0.000038   0.000002   0.000000
    46  O    0.000000   0.000000   0.000038   8.087916   0.257257   0.262532
    47  H    0.000000   0.000000   0.000002   0.257257   0.326894  -0.021350
    48  H    0.000000   0.000000   0.000000   0.262532  -0.021350   0.307192
    49  Cu   0.001443   0.000526   0.007692   0.111586  -0.018809  -0.011986
              49
     1  C    0.000418
     2  C   -0.001985
     3  C    0.000238
     4  C   -0.011287
     5  N    0.001129
     6  C   -0.017564
     7  N    0.171475
     8  C    0.000220
     9  C   -0.001663
    10  C    0.000386
    11  C   -0.008069
    12  N    0.000641
    13  C   -0.012475
    14  N    0.160202
    15  C    0.000935
    16  C   -0.002685
    17  C   -0.002473
    18  C   -0.010442
    19  N    0.000623
    20  C   -0.023487
    21  N    0.174864
    22  H   -0.000063
    23  H    0.001135
    24  H    0.000304
    25  H    0.000672
    26  H    0.000494
    27  H    0.000333
    28  H    0.000909
    29  H    0.003193
    30  H    0.000854
    31  H   -0.000053
    32  H    0.000277
    33  H    0.000585
    34  H    0.000403
    35  H    0.001386
    36  H    0.000904
    37  H    0.003146
    38  H    0.000594
    39  H    0.000559
    40  H   -0.000054
    41  H    0.000328
    42  H    0.000336
    43  H    0.001443
    44  H    0.000526
    45  H    0.007692
    46  O    0.111586
    47  H   -0.018809
    48  H   -0.011986
    49  Cu  17.715464
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.000035  -0.000006   0.000002   0.000000   0.000024  -0.000006
     2  C   -0.000006   0.000900  -0.000292  -0.000269   0.000073   0.000050
     3  C    0.000002  -0.000292   0.005935   0.002043  -0.000041  -0.000312
     4  C    0.000000  -0.000269   0.002043  -0.001284   0.000282   0.001367
     5  N    0.000024   0.000073  -0.000041   0.000282   0.002772   0.001423
     6  C   -0.000006   0.000050  -0.000312   0.001367   0.001423  -0.010287
     7  N   -0.000010   0.000178  -0.002086  -0.006242  -0.001518  -0.001074
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000000  -0.000008   0.000000  -0.000001
    11  C    0.000000   0.000000  -0.000008   0.000128  -0.000001   0.000010
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000   0.000000   0.000002   0.000000   0.000001
    14  N    0.000000   0.000000   0.000010  -0.000319   0.000002  -0.000047
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    17  C    0.000000   0.000000   0.000000   0.000000  -0.000002   0.000028
    18  C    0.000000   0.000000  -0.000002   0.000004   0.000001  -0.000062
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    20  C    0.000000   0.000000   0.000000  -0.000005   0.000000   0.000009
    21  N    0.000000   0.000000  -0.000017   0.000147  -0.000024   0.000286
    22  H    0.000050  -0.000019  -0.000003   0.000000   0.000000   0.000000
    23  H   -0.000016  -0.000012   0.000033   0.000003  -0.000002  -0.000001
    24  H   -0.000010   0.000011  -0.000001  -0.000003   0.000000   0.000001
    25  H    0.000018   0.000041  -0.000032  -0.000043   0.000010   0.000000
    26  H   -0.000004  -0.000005  -0.000081   0.000046  -0.000036  -0.000004
    27  H    0.000001   0.000024  -0.000207   0.000662   0.000006  -0.000016
    28  H   -0.000015   0.000098  -0.000128  -0.000124  -0.000799   0.000130
    29  H    0.000000   0.000004  -0.000040  -0.000060  -0.000475   0.000387
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000  -0.000001   0.000019   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000002  -0.000033
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    46  O    0.000000   0.000001  -0.000052   0.001453   0.000000  -0.000042
    47  H    0.000000   0.000000   0.000009  -0.000333   0.000000   0.000007
    48  H    0.000000   0.000000   0.000000  -0.000029   0.000000   0.000001
    49  Cu  -0.000001  -0.000019   0.000119   0.000132   0.000000   0.000386
               7          8          9         10         11         12
     1  C   -0.000010   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000178   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C   -0.002086   0.000000   0.000000   0.000000  -0.000008   0.000000
     4  C   -0.006242   0.000000   0.000000  -0.000008   0.000128   0.000000
     5  N   -0.001518   0.000000   0.000000   0.000000  -0.000001   0.000000
     6  C   -0.001074   0.000000   0.000000  -0.000001   0.000010   0.000000
     7  N    0.148950   0.000000   0.000000   0.000014  -0.000376   0.000001
     8  C    0.000000  -0.000045   0.000022  -0.000002   0.000000   0.000023
     9  C    0.000000   0.000022   0.000890  -0.000408  -0.000187   0.000067
    10  C    0.000014  -0.000002  -0.000408   0.007556   0.000970   0.000006
    11  C   -0.000376   0.000000  -0.000187   0.000970   0.000092   0.000086
    12  N    0.000001   0.000023   0.000067   0.000006   0.000086   0.001916
    13  C   -0.000015  -0.000003   0.000019   0.000000   0.001281   0.001652
    14  N    0.003040  -0.000008   0.000157  -0.002209  -0.005494  -0.001158
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C   -0.000073   0.000000   0.000000  -0.000001   0.000001  -0.000002
    18  C   -0.000399   0.000000   0.000000   0.000001   0.000007   0.000012
    19  N   -0.000005   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000381   0.000000   0.000000   0.000000  -0.000003   0.000000
    21  N   -0.010412   0.000000   0.000000  -0.000029   0.000182  -0.000017
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H   -0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000010   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H   -0.000017   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H   -0.000285   0.000000   0.000000   0.000000   0.000011   0.000000
    28  H    0.000284   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H   -0.000282   0.000000   0.000000   0.000000   0.000001   0.000000
    30  H    0.000000  -0.000017  -0.000021   0.000045  -0.000003  -0.000001
    31  H    0.000000   0.000043  -0.000014  -0.000003   0.000001  -0.000001
    32  H    0.000000  -0.000003   0.000008   0.000000  -0.000001  -0.000001
    33  H    0.000000   0.000025   0.000038  -0.000031  -0.000020   0.000007
    34  H    0.000000  -0.000041   0.000098  -0.000129   0.000026  -0.000030
    35  H   -0.000016   0.000000   0.000029  -0.000314   0.000845   0.000009
    36  H    0.000000  -0.000007   0.000067  -0.000093  -0.000063  -0.000573
    37  H   -0.000004   0.000000   0.000003  -0.000034  -0.000023  -0.000313
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000055   0.000000   0.000000   0.000002  -0.000002   0.000004
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O   -0.007265   0.000000   0.000000  -0.000040   0.000986   0.000000
    47  H    0.000774   0.000000   0.000000   0.000001  -0.000021   0.000000
    48  H    0.000049   0.000000   0.000000   0.000005  -0.000124   0.000000
    49  Cu  -0.025528  -0.000002  -0.000017   0.000197  -0.000626  -0.000062
              13         14         15         16         17         18
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000010   0.000000   0.000000   0.000000  -0.000002
     4  C    0.000002  -0.000319   0.000000   0.000000   0.000000   0.000004
     5  N    0.000000   0.000002   0.000000   0.000000  -0.000002   0.000001
     6  C    0.000001  -0.000047   0.000001  -0.000001   0.000028  -0.000062
     7  N   -0.000015   0.003040   0.000000   0.000001  -0.000073  -0.000399
     8  C   -0.000003  -0.000008   0.000000   0.000000   0.000000   0.000000
     9  C    0.000019   0.000157   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000  -0.002209   0.000000   0.000000  -0.000001   0.000001
    11  C    0.001281  -0.005494   0.000000   0.000000   0.000001   0.000007
    12  N    0.001652  -0.001158   0.000000   0.000000  -0.000002   0.000012
    13  C   -0.009537  -0.000466   0.000002  -0.000003   0.000063  -0.000106
    14  N   -0.000466   0.130060   0.000000   0.000001  -0.000074  -0.000283
    15  C    0.000002   0.000000   0.000269  -0.000011   0.000100  -0.000009
    16  C   -0.000003   0.000001  -0.000011   0.000589  -0.000714   0.000015
    17  C    0.000063  -0.000074   0.000100  -0.000714   0.007003   0.002431
    18  C   -0.000106  -0.000283  -0.000009   0.000015   0.002431  -0.008193
    19  N    0.000002  -0.000004   0.000004   0.000103  -0.000434   0.000649
    20  C   -0.000007   0.000244   0.000007  -0.000018   0.000010   0.000453
    21  N    0.000273  -0.009027  -0.000055   0.000302  -0.003682   0.000159
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000  -0.000009   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000001  -0.000008   0.000002  -0.000003   0.000052   0.000012
    30  H    0.000001  -0.000004   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000001   0.000000   0.000000   0.000000   0.000000
    33  H   -0.000002   0.000007   0.000000   0.000000   0.000000   0.000000
    34  H    0.000005  -0.000015   0.000000   0.000000   0.000000   0.000000
    35  H   -0.000034  -0.000303   0.000000   0.000000   0.000000   0.000000
    36  H    0.000020   0.000236   0.000000   0.000000   0.000000  -0.000001
    37  H    0.000292  -0.000205   0.000002  -0.000003   0.000047  -0.000005
    38  H    0.000001   0.000000  -0.000008  -0.000009   0.000024  -0.000009
    39  H    0.000000   0.000000  -0.000005  -0.000003   0.000014  -0.000004
    40  H    0.000000   0.000000  -0.000045   0.000002   0.000005  -0.000006
    41  H    0.000000   0.000000  -0.000050   0.000024  -0.000006  -0.000025
    42  H    0.000000   0.000000  -0.000041   0.000017   0.000002  -0.000016
    43  H   -0.000073   0.000068  -0.000034   0.000068  -0.000562   0.000581
    44  H    0.000000   0.000000  -0.000002   0.000053   0.000052  -0.000069
    45  H    0.000001   0.000002   0.000000   0.000000  -0.000003  -0.000061
    46  O   -0.000065  -0.005976   0.000000   0.000000   0.000002   0.000041
    47  H    0.000002   0.000091   0.000000   0.000000   0.000000  -0.000001
    48  H    0.000002   0.000213   0.000000   0.000000   0.000000   0.000000
    49  Cu   0.000322  -0.020539   0.000003  -0.000054  -0.000212   0.000209
              19         20         21         22         23         24
     1  C    0.000000   0.000000   0.000000   0.000050  -0.000016  -0.000010
     2  C    0.000000   0.000000   0.000000  -0.000019  -0.000012   0.000011
     3  C    0.000000   0.000000  -0.000017  -0.000003   0.000033  -0.000001
     4  C    0.000000  -0.000005   0.000147   0.000000   0.000003  -0.000003
     5  N    0.000000   0.000000  -0.000024   0.000000  -0.000002   0.000000
     6  C    0.000001   0.000009   0.000286   0.000000  -0.000001   0.000001
     7  N   -0.000005   0.000381  -0.010412   0.000000  -0.000004   0.000001
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000  -0.000029   0.000000   0.000000   0.000000
    11  C    0.000000  -0.000003   0.000182   0.000000   0.000000   0.000000
    12  N    0.000000   0.000000  -0.000017   0.000000   0.000000   0.000000
    13  C    0.000002  -0.000007   0.000273   0.000000   0.000000   0.000000
    14  N   -0.000004   0.000244  -0.009027   0.000000   0.000000   0.000000
    15  C    0.000004   0.000007  -0.000055   0.000000   0.000000   0.000000
    16  C    0.000103  -0.000018   0.000302   0.000000   0.000000   0.000000
    17  C   -0.000434   0.000010  -0.003682   0.000000   0.000000   0.000000
    18  C    0.000649   0.000453   0.000159   0.000000   0.000000   0.000000
    19  N    0.004794   0.000933  -0.002101   0.000000   0.000000   0.000000
    20  C    0.000933  -0.002705  -0.007263   0.000000   0.000000   0.000000
    21  N   -0.002101  -0.007263   0.178009   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000021  -0.000007   0.000007
    23  H    0.000000   0.000000   0.000000  -0.000007   0.000063  -0.000009
    24  H    0.000000   0.000000   0.000000   0.000007  -0.000009   0.000002
    25  H    0.000000   0.000000   0.000000   0.000004  -0.000008   0.000001
    26  H    0.000000   0.000000   0.000000  -0.000007   0.000006  -0.000007
    27  H    0.000000   0.000000   0.000003   0.000000  -0.000002   0.000000
    28  H    0.000000   0.000000   0.000001   0.000000  -0.000001   0.000004
    29  H    0.000000  -0.000004   0.000231   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000004   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
    37  H    0.000001  -0.000009   0.000150   0.000000   0.000000   0.000000
    38  H   -0.000001   0.000001  -0.000003   0.000000   0.000000   0.000000
    39  H   -0.000001   0.000000  -0.000002   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H   -0.000013   0.000004  -0.000014   0.000000   0.000000   0.000000
    42  H   -0.000001   0.000003  -0.000011   0.000000   0.000000   0.000000
    43  H    0.000012  -0.000049  -0.000119   0.000000   0.000000   0.000000
    44  H   -0.001220  -0.000036   0.000402   0.000000   0.000000   0.000000
    45  H   -0.000128   0.000836  -0.000153   0.000000   0.000000   0.000000
    46  O    0.000000  -0.000122   0.001898   0.000000   0.000000   0.000000
    47  H    0.000000   0.000011  -0.000071   0.000000   0.000000   0.000000
    48  H    0.000000   0.000001  -0.000013   0.000000   0.000000   0.000000
    49  Cu   0.000123   0.000034  -0.035024  -0.000001   0.000006   0.000000
              25         26         27         28         29         30
     1  C    0.000018  -0.000004   0.000001  -0.000015   0.000000   0.000000
     2  C    0.000041  -0.000005   0.000024   0.000098   0.000004   0.000000
     3  C   -0.000032  -0.000081  -0.000207  -0.000128  -0.000040   0.000000
     4  C   -0.000043   0.000046   0.000662  -0.000124  -0.000060   0.000000
     5  N    0.000010  -0.000036   0.000006  -0.000799  -0.000475   0.000000
     6  C    0.000000  -0.000004  -0.000016   0.000130   0.000387   0.000000
     7  N    0.000010  -0.000017  -0.000285   0.000284  -0.000282   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000017
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000021
    10  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000045
    11  C    0.000000   0.000000   0.000011   0.000000   0.000001  -0.000003
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    13  C    0.000000   0.000000   0.000000   0.000000   0.000001   0.000001
    14  N    0.000000   0.000000  -0.000009   0.000000  -0.000008  -0.000004
    15  C    0.000000   0.000000   0.000000   0.000000   0.000002   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000  -0.000003   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000052   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000012   0.000000
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000  -0.000004   0.000000
    21  N    0.000000   0.000000   0.000003   0.000001   0.000231   0.000000
    22  H    0.000004  -0.000007   0.000000   0.000000   0.000000   0.000000
    23  H   -0.000008   0.000006  -0.000002  -0.000001   0.000000   0.000000
    24  H    0.000001  -0.000007   0.000000   0.000004   0.000000   0.000000
    25  H    0.000109  -0.000085   0.000010   0.000002   0.000000   0.000000
    26  H   -0.000085   0.000892  -0.000001  -0.000056   0.000000   0.000000
    27  H    0.000010  -0.000001   0.000556   0.000001   0.000001   0.000000
    28  H    0.000002  -0.000056   0.000001   0.001312   0.000094   0.000000
    29  H    0.000000   0.000000   0.000001   0.000094   0.001426   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000076
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000002
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000006
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000006
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000006
    35  H    0.000000   0.000000   0.000002   0.000000   0.000000  -0.000002
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000  -0.000031   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000000   0.000000   0.000158   0.000000   0.000003   0.000000
    47  H    0.000000   0.000000  -0.000056   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000  -0.000008   0.000000   0.000000   0.000000
    49  Cu  -0.000011   0.000007  -0.000112   0.000007  -0.000021   0.000001
              31         32         33         34         35         36
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000   0.000019   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000  -0.000016   0.000000
     8  C    0.000043  -0.000003   0.000025  -0.000041   0.000000  -0.000007
     9  C   -0.000014   0.000008   0.000038   0.000098   0.000029   0.000067
    10  C   -0.000003   0.000000  -0.000031  -0.000129  -0.000314  -0.000093
    11  C    0.000001  -0.000001  -0.000020   0.000026   0.000845  -0.000063
    12  N   -0.000001  -0.000001   0.000007  -0.000030   0.000009  -0.000573
    13  C    0.000000   0.000000  -0.000002   0.000005  -0.000034   0.000020
    14  N    0.000000   0.000001   0.000007  -0.000015  -0.000303   0.000236
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  N    0.000000   0.000000   0.000000   0.000000   0.000004   0.000001
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000002   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H   -0.000002  -0.000006  -0.000006   0.000006  -0.000002  -0.000001
    31  H   -0.000003   0.000003   0.000001  -0.000002   0.000000   0.000000
    32  H    0.000003  -0.000001   0.000000  -0.000005   0.000000   0.000002
    33  H    0.000001   0.000000   0.000036  -0.000066   0.000008   0.000002
    34  H   -0.000002  -0.000005  -0.000066   0.000945  -0.000002  -0.000056
    35  H    0.000000   0.000000   0.000008  -0.000002   0.000643   0.000001
    36  H    0.000000   0.000002   0.000002  -0.000056   0.000001   0.000941
    37  H    0.000000   0.000000   0.000000   0.000000   0.000001   0.000076
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000000   0.000000   0.000000   0.000000   0.000093   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000  -0.000004   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000  -0.000027   0.000000
    49  Cu   0.000000   0.000000  -0.000005   0.000002  -0.000219   0.000015
              37         38         39         40         41         42
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  N   -0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C   -0.000034   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C   -0.000023   0.000000   0.000000   0.000000   0.000000   0.000000
    12  N   -0.000313   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000292   0.000001   0.000000   0.000000   0.000000   0.000000
    14  N   -0.000205   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000002  -0.000008  -0.000005  -0.000045  -0.000050  -0.000041
    16  C   -0.000003  -0.000009  -0.000003   0.000002   0.000024   0.000017
    17  C    0.000047   0.000024   0.000014   0.000005  -0.000006   0.000002
    18  C   -0.000005  -0.000009  -0.000004  -0.000006  -0.000025  -0.000016
    19  N    0.000001  -0.000001  -0.000001   0.000000  -0.000013  -0.000001
    20  C   -0.000009   0.000001   0.000000   0.000000   0.000004   0.000003
    21  N    0.000150  -0.000003  -0.000002   0.000000  -0.000014  -0.000011
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000076   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.001072   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000006   0.000003   0.000007   0.000001   0.000003
    39  H    0.000000   0.000003  -0.000005   0.000005   0.000002   0.000000
    40  H    0.000000   0.000007   0.000005   0.000010   0.000008   0.000005
    41  H    0.000000   0.000001   0.000002   0.000008   0.000298   0.000022
    42  H    0.000000   0.000003   0.000000   0.000005   0.000022   0.000162
    43  H   -0.000023  -0.000006  -0.000003   0.000000  -0.000002  -0.000001
    44  H    0.000000   0.000000   0.000000   0.000000  -0.000026  -0.000020
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Cu   0.000070   0.000008   0.000006   0.000003   0.000018   0.000013
              43         44         45         46         47         48
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000001   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000  -0.000052   0.000009   0.000000
     4  C    0.000000   0.000000   0.000000   0.001453  -0.000333  -0.000029
     5  N    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C   -0.000033   0.000000   0.000001  -0.000042   0.000007   0.000001
     7  N    0.000055   0.000000   0.000002  -0.007265   0.000774   0.000049
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000002   0.000000   0.000000  -0.000040   0.000001   0.000005
    11  C   -0.000002   0.000000   0.000000   0.000986  -0.000021  -0.000124
    12  N    0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C   -0.000073   0.000000   0.000001  -0.000065   0.000002   0.000002
    14  N    0.000068   0.000000   0.000002  -0.005976   0.000091   0.000213
    15  C   -0.000034  -0.000002   0.000000   0.000000   0.000000   0.000000
    16  C    0.000068   0.000053   0.000000   0.000000   0.000000   0.000000
    17  C   -0.000562   0.000052  -0.000003   0.000002   0.000000   0.000000
    18  C    0.000581  -0.000069  -0.000061   0.000041  -0.000001   0.000000
    19  N    0.000012  -0.001220  -0.000128   0.000000   0.000000   0.000000
    20  C   -0.000049  -0.000036   0.000836  -0.000122   0.000011   0.000001
    21  N   -0.000119   0.000402  -0.000153   0.001898  -0.000071  -0.000013
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000158  -0.000056  -0.000008
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H   -0.000031   0.000000   0.000000   0.000003   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000093  -0.000004  -0.000027
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H   -0.000023   0.000000   0.000000   0.000003   0.000000   0.000000
    38  H   -0.000006   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H   -0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H   -0.000002  -0.000026   0.000000   0.000000   0.000000   0.000000
    42  H   -0.000001  -0.000020   0.000000   0.000000   0.000000   0.000000
    43  H    0.001084   0.000002   0.000000  -0.000001   0.000000   0.000000
    44  H    0.000002   0.002248   0.000025   0.000000   0.000000   0.000000
    45  H    0.000000   0.000025   0.000533   0.000000   0.000000   0.000000
    46  O   -0.000001   0.000000   0.000000   0.087557  -0.001821  -0.000721
    47  H    0.000000   0.000000   0.000000  -0.001821   0.000181   0.000341
    48  H    0.000000   0.000000   0.000000  -0.000721   0.000341  -0.001820
    49  Cu   0.000298  -0.000073  -0.000038  -0.025790   0.000999   0.000526
              49
     1  C   -0.000001
     2  C   -0.000019
     3  C    0.000119
     4  C    0.000132
     5  N    0.000000
     6  C    0.000386
     7  N   -0.025528
     8  C   -0.000002
     9  C   -0.000017
    10  C    0.000197
    11  C   -0.000626
    12  N   -0.000062
    13  C    0.000322
    14  N   -0.020539
    15  C    0.000003
    16  C   -0.000054
    17  C   -0.000212
    18  C    0.000209
    19  N    0.000123
    20  C    0.000034
    21  N   -0.035024
    22  H   -0.000001
    23  H    0.000006
    24  H    0.000000
    25  H   -0.000011
    26  H    0.000007
    27  H   -0.000112
    28  H    0.000007
    29  H   -0.000021
    30  H    0.000001
    31  H    0.000000
    32  H    0.000000
    33  H   -0.000005
    34  H    0.000002
    35  H   -0.000219
    36  H    0.000015
    37  H    0.000070
    38  H    0.000008
    39  H    0.000006
    40  H    0.000003
    41  H    0.000018
    42  H    0.000013
    43  H    0.000298
    44  H   -0.000073
    45  H   -0.000038
    46  O   -0.025790
    47  H    0.000999
    48  H    0.000526
    49  Cu   0.753599
 Mulliken charges and spin densities:
               1          2
     1  C   -0.596347  -0.000008
     2  C   -0.449144   0.000758
     3  C    0.387786   0.004850
     4  C   -0.306440  -0.002431
     5  N   -0.389078   0.001698
     6  C   -0.048208  -0.007797
     7  N   -0.288525   0.098129
     8  C   -0.596741  -0.000015
     9  C   -0.446877   0.000752
    10  C    0.386723   0.005492
    11  C   -0.288494  -0.002328
    12  N   -0.393501   0.001625
    13  C   -0.061636  -0.006374
    14  N   -0.286362   0.087983
    15  C   -0.604676   0.000127
    16  C   -0.422635   0.000357
    17  C    0.339825   0.004068
    18  C   -0.343009  -0.004673
    19  N   -0.378629   0.002713
    20  C   -0.042335  -0.007297
    21  N   -0.302117   0.114012
    22  H    0.252941   0.000045
    23  H    0.204417   0.000050
    24  H    0.202972  -0.000002
    25  H    0.233425   0.000029
    26  H    0.231377   0.000646
    27  H    0.246158   0.000738
    28  H    0.370594   0.000807
    29  H    0.289941   0.001287
    30  H    0.204650   0.000065
    31  H    0.250468   0.000023
    32  H    0.203986  -0.000003
    33  H    0.233037  -0.000007
    34  H    0.227193   0.000736
    35  H    0.242045   0.000734
    36  H    0.368320   0.000566
    37  H    0.290262   0.001099
    38  H    0.199405   0.000017
    39  H    0.199744   0.000008
    40  H    0.251790  -0.000007
    41  H    0.243706   0.000242
    42  H    0.242121   0.000140
    43  H    0.304723   0.001237
    44  H    0.374244   0.001336
    45  H    0.288176   0.001019
    46  O   -0.692476   0.050302
    47  H    0.450516   0.000107
    48  H    0.457843  -0.001605
    49  Cu   0.758843   0.648749
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.063983   0.000085
     2  C    0.015659   0.001433
     3  C    0.387786   0.004850
     4  C   -0.060282  -0.001693
     5  N   -0.018484   0.002505
     6  C    0.241733  -0.006510
     7  N   -0.288525   0.098129
     8  C    0.062363   0.000071
     9  C    0.013353   0.001481
    10  C    0.386723   0.005492
    11  C   -0.046450  -0.001594
    12  N   -0.025181   0.002190
    13  C    0.228626  -0.005275
    14  N   -0.286362   0.087983
    15  C    0.046263   0.000145
    16  C    0.063193   0.000739
    17  C    0.339825   0.004068
    18  C   -0.038286  -0.003436
    19  N   -0.004385   0.004050
    20  C    0.245841  -0.006278
    21  N   -0.302117   0.114012
    46  O    0.215882   0.048803
    49  Cu   0.758843   0.648749
 Electronic spatial extent (au):  <R**2>=           9905.7369
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              1.4908    Y=             -1.4875    Z=             -1.9297  Tot=              2.8563
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -41.6790   YY=            -64.2335   ZZ=           -101.3221
   XY=             -0.1746   XZ=              5.4061   YZ=              0.3828
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             27.3992   YY=              4.8447   ZZ=            -32.2439
   XY=             -0.1746   XZ=              5.4061   YZ=              0.3828
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            154.9889  YYY=            109.2608  ZZZ=           -100.8485  XYY=            -76.1160
  XXY=           -101.4019  XXZ=            -14.0392  XZZ=            -10.6826  YZZ=            -44.9303
  YYZ=             68.8667  XYZ=             30.7533
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -4157.5009 YYYY=          -3637.8786 ZZZZ=          -1524.1536 XXXY=           -110.0373
 XXXZ=            -20.8354 YYYX=             42.3264 YYYZ=             26.2348 ZZZX=            138.9356
 ZZZY=             34.5077 XXYY=          -1371.7167 XXZZ=           -955.6835 YYZZ=           -984.0403
 XXYZ=            -16.4865 YYXZ=           -142.1801 ZZXY=             -6.1074
 N-N= 2.223688185262D+03 E-N=-7.185415855671D+03  KE= 1.111537700383D+03
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00001      -0.01065      -0.00380      -0.00355
     2  C(13)              0.00021       0.24044       0.08580       0.08020
     3  C(13)              0.00319       3.58572       1.27947       1.19607
     4  C(13)              0.00109       1.22716       0.43788       0.40934
     5  N(14)              0.00516       1.66680       0.59475       0.55598
     6  C(13)              0.00270       3.03666       1.08355       1.01292
     7  N(14)              0.11687      37.76064      13.47393      12.59559
     8  C(13)              0.00000       0.00408       0.00146       0.00136
     9  C(13)              0.00020       0.22367       0.07981       0.07461
    10  C(13)              0.00331       3.71803       1.32669       1.24020
    11  C(13)              0.00200       2.25347       0.80410       0.75168
    12  N(14)              0.00411       1.32933       0.47434       0.44342
    13  C(13)              0.00154       1.73152       0.61785       0.57757
    14  N(14)              0.10246      33.10464      11.81256      11.04252
    15  C(13)              0.00007       0.07406       0.02643       0.02470
    16  C(13)              0.00008       0.09425       0.03363       0.03144
    17  C(13)              0.00306       3.44493       1.22924       1.14910
    18  C(13)             -0.00113      -1.26953      -0.45300      -0.42347
    19  N(14)              0.00770       2.48836       0.88791       0.83003
    20  C(13)              0.01065      11.97294       4.27224       3.99374
    21  N(14)              0.13744      44.40905      15.84625      14.81326
    22  H(1)               0.00003       0.13739       0.04902       0.04583
    23  H(1)               0.00002       0.07110       0.02537       0.02372
    24  H(1)               0.00000      -0.01399      -0.00499      -0.00466
    25  H(1)               0.00002       0.09941       0.03547       0.03316
    26  H(1)               0.00031       1.38024       0.49250       0.46040
    27  H(1)               0.00037       1.67451       0.59751       0.55856
    28  H(1)               0.00032       1.44732       0.51644       0.48278
    29  H(1)               0.00046       2.03677       0.72677       0.67939
    30  H(1)               0.00002       0.09594       0.03423       0.03200
    31  H(1)               0.00002       0.08899       0.03176       0.02969
    32  H(1)               0.00000      -0.01180      -0.00421      -0.00394
    33  H(1)               0.00001       0.03657       0.01305       0.01220
    34  H(1)               0.00037       1.64972       0.58866       0.55029
    35  H(1)               0.00042       1.87744       0.66992       0.62625
    36  H(1)               0.00023       1.00744       0.35948       0.33605
    37  H(1)               0.00040       1.76914       0.63127       0.59012
    38  H(1)               0.00001       0.02551       0.00910       0.00851
    39  H(1)               0.00000       0.01410       0.00503       0.00470
    40  H(1)               0.00000      -0.00022      -0.00008      -0.00007
    41  H(1)               0.00012       0.51605       0.18414       0.17213
    42  H(1)               0.00007       0.29400       0.10491       0.09807
    43  H(1)               0.00058       2.61300       0.93238       0.87160
    44  H(1)               0.00054       2.41759       0.86266       0.80642
    45  H(1)               0.00060       2.66900       0.95236       0.89028
    46  O(17)              0.06646     -40.28804     -14.37577     -13.43864
    47  H(1)              -0.00007      -0.33079      -0.11803      -0.11034
    48  H(1)              -0.00077      -3.42072      -1.22060      -1.14103
    49  Cu(63)             0.00000       0.00005       0.00002       0.00002
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000533     -0.000515     -0.000018
     2   Atom        0.000969     -0.000195     -0.000774
     3   Atom       -0.001275      0.002671     -0.001396
     4   Atom        0.014805     -0.005824     -0.008981
     5   Atom        0.000684      0.001924     -0.002608
     6   Atom       -0.002082      0.001384      0.000698
     7   Atom       -0.000795     -0.023947      0.024741
     8   Atom       -0.000323      0.000316      0.000008
     9   Atom       -0.001191      0.002506     -0.001315
    10   Atom       -0.005246      0.009416     -0.004170
    11   Atom        0.003163      0.007620     -0.010783
    12   Atom       -0.003576      0.011214     -0.007638
    13   Atom        0.002249      0.008603     -0.010853
    14   Atom       -0.089745      0.086770      0.002975
    15   Atom        0.000211     -0.000797      0.000587
    16   Atom        0.001688     -0.001364     -0.000324
    17   Atom        0.005410     -0.002665     -0.002745
    18   Atom        0.003679     -0.009957      0.006279
    19   Atom        0.012915     -0.011318     -0.001597
    20   Atom        0.015824     -0.014581     -0.001243
    21   Atom        0.186026     -0.088582     -0.097444
    22   Atom        0.000399     -0.000294     -0.000105
    23   Atom        0.000837     -0.000675     -0.000163
    24   Atom        0.000150     -0.000438      0.000289
    25   Atom        0.001044     -0.000333     -0.000711
    26   Atom        0.000157      0.000275     -0.000431
    27   Atom        0.006936     -0.002762     -0.004173
    28   Atom       -0.000904      0.000340      0.000564
    29   Atom       -0.003116      0.001463      0.001654
    30   Atom       -0.000061      0.000003      0.000058
    31   Atom       -0.000118      0.000192     -0.000074
    32   Atom       -0.000459      0.000240      0.000218
    33   Atom        0.000066      0.000702     -0.000768
    34   Atom       -0.000450      0.001037     -0.000588
    35   Atom        0.003813      0.000684     -0.004498
    36   Atom       -0.000905      0.001628     -0.000723
    37   Atom        0.000360      0.002451     -0.002810
    38   Atom        0.000101     -0.000680      0.000579
    39   Atom       -0.000104     -0.000759      0.000863
    40   Atom        0.000128     -0.000444      0.000315
    41   Atom        0.000594     -0.000448     -0.000147
    42   Atom        0.000922     -0.000638     -0.000283
    43   Atom       -0.001581     -0.004098      0.005679
    44   Atom        0.002482     -0.001369     -0.001113
    45   Atom        0.004160     -0.003269     -0.000891
    46   Atom       -0.097712     -0.113995      0.211707
    47   Atom       -0.004295      0.000120      0.004175
    48   Atom        0.006725     -0.004884     -0.001841
    49   Atom        0.825615      0.858323     -1.683938
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000484     -0.000938     -0.000304
     2   Atom        0.002158     -0.001676     -0.001322
     3   Atom        0.005127     -0.003844     -0.004843
     4   Atom        0.010848     -0.003800     -0.005070
     5   Atom        0.007714     -0.002999     -0.008979
     6   Atom       -0.000314      0.002988     -0.017582
     7   Atom        0.085099     -0.124348     -0.081980
     8   Atom       -0.000610     -0.000500      0.000740
     9   Atom       -0.001604     -0.000531      0.001442
    10   Atom       -0.000842     -0.000653      0.002789
    11   Atom       -0.013110     -0.003141      0.007249
    12   Atom       -0.002169      0.001135      0.004091
    13   Atom        0.007626      0.002831      0.008072
    14   Atom       -0.047334     -0.038390      0.117284
    15   Atom       -0.000081      0.000895      0.000097
    16   Atom       -0.000555      0.001744     -0.000241
    17   Atom       -0.002242      0.003795     -0.000994
    18   Atom       -0.001884      0.010233      0.000865
    19   Atom       -0.006677      0.008567     -0.000672
    20   Atom       -0.013047     -0.008292      0.007184
    21   Atom       -0.042379      0.087078     -0.020069
    22   Atom        0.000296     -0.000521     -0.000184
    23   Atom        0.000248     -0.001052     -0.000158
    24   Atom        0.000361     -0.000839     -0.000362
    25   Atom        0.001030     -0.000299     -0.000271
    26   Atom        0.000742     -0.000506     -0.000551
    27   Atom        0.003891      0.000897     -0.000479
    28   Atom        0.000685     -0.000476     -0.001920
    29   Atom       -0.001328      0.001675     -0.005987
    30   Atom       -0.000668     -0.000770      0.000731
    31   Atom       -0.000405     -0.000319      0.000435
    32   Atom       -0.000354     -0.000341      0.000790
    33   Atom       -0.001112     -0.000139      0.000377
    34   Atom       -0.000371     -0.000191      0.000462
    35   Atom       -0.005686     -0.000570      0.001077
    36   Atom        0.000588      0.000460      0.001452
    37   Atom        0.004587      0.002340      0.002991
    38   Atom        0.000231      0.001085      0.000347
    39   Atom       -0.000135      0.001004     -0.000228
    40   Atom       -0.000006      0.000645      0.000007
    41   Atom       -0.000432      0.000879     -0.000301
    42   Atom        0.000112      0.000820      0.000003
    43   Atom        0.000270      0.004743      0.000919
    44   Atom       -0.001132     -0.000197      0.000143
    45   Atom       -0.003364     -0.004891      0.002213
    46   Atom       -0.007302      0.058146     -0.039495
    47   Atom        0.007967      0.012070      0.007563
    48   Atom       -0.010948      0.009972     -0.004094
    49   Atom        0.305055      2.343496     -0.852095
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0008    -0.101    -0.036    -0.034  0.6200 -0.5391  0.5700
     1 C(13)  Bbb    -0.0007    -0.088    -0.031    -0.029  0.1446  0.7926  0.5924
              Bcc     0.0014     0.188     0.067     0.063  0.7711  0.2849 -0.5694
 
              Baa    -0.0019    -0.250    -0.089    -0.083 -0.4028  0.8292  0.3875
     2 C(13)  Bbb    -0.0018    -0.240    -0.086    -0.080  0.5732 -0.1015  0.8131
              Bcc     0.0037     0.490     0.175     0.163  0.7135  0.5497 -0.4344
 
              Baa    -0.0052    -0.697    -0.249    -0.233  0.7611 -0.1016  0.6406
     3 C(13)  Bbb    -0.0044    -0.597    -0.213    -0.199 -0.4060  0.6956  0.5927
              Bcc     0.0096     1.294     0.462     0.432  0.5059  0.7112 -0.4882
 
              Baa    -0.0134    -1.793    -0.640    -0.598 -0.1864  0.7187  0.6698
     4 C(13)  Bbb    -0.0071    -0.957    -0.341    -0.319  0.4042 -0.5653  0.7191
              Bcc     0.0205     2.750     0.981     0.917  0.8955  0.4048 -0.1851
 
              Baa    -0.0103    -0.398    -0.142    -0.133 -0.2909  0.6778  0.6752
     5 N(14)  Bbb    -0.0035    -0.134    -0.048    -0.045  0.8008 -0.2137  0.5596
              Bcc     0.0138     0.532     0.190     0.178  0.5236  0.7035 -0.4806
 
              Baa    -0.0168    -2.254    -0.804    -0.752 -0.1303  0.6881  0.7138
     6 C(13)  Bbb    -0.0021    -0.280    -0.100    -0.093  0.9853  0.1700  0.0160
              Bcc     0.0189     2.534     0.904     0.845 -0.1104  0.7054 -0.7001
 
              Baa    -0.1149    -4.432    -1.582    -1.479  0.7894 -0.2231  0.5719
     7 N(14)  Bbb    -0.0844    -3.253    -1.161    -1.085 -0.1227  0.8555  0.5030
              Bcc     0.1993     7.686     2.742     2.564 -0.6015 -0.4673  0.6480
 
              Baa    -0.0007    -0.095    -0.034    -0.032  0.8992  0.3211  0.2972
     8 C(13)  Bbb    -0.0006    -0.080    -0.028    -0.027 -0.0248 -0.6408  0.7673
              Bcc     0.0013     0.175     0.062     0.058 -0.4368  0.6973  0.5683
 
              Baa    -0.0018    -0.242    -0.086    -0.081 -0.3867 -0.4191  0.8215
     9 C(13)  Bbb    -0.0018    -0.240    -0.086    -0.080  0.8598  0.1582  0.4854
              Bcc     0.0036     0.481     0.172     0.161 -0.3334  0.8941  0.2992
 
              Baa    -0.0056    -0.748    -0.267    -0.249  0.8709 -0.0422  0.4897
    10 C(13)  Bbb    -0.0045    -0.598    -0.213    -0.199 -0.4875 -0.2005  0.8498
              Bcc     0.0100     1.345     0.480     0.449 -0.0623  0.9788  0.1952
 
              Baa    -0.0135    -1.810    -0.646    -0.604 -0.1447 -0.4006  0.9048
    11 C(13)  Bbb    -0.0070    -0.944    -0.337    -0.315  0.7772  0.5199  0.3545
              Bcc     0.0205     2.755     0.983     0.919 -0.6123  0.7545  0.2361
 
              Baa    -0.0090    -0.345    -0.123    -0.115 -0.2858 -0.2200  0.9327
    12 N(14)  Bbb    -0.0033    -0.129    -0.046    -0.043  0.9508  0.0561  0.3045
              Bcc     0.0123     0.474     0.169     0.158 -0.1193  0.9739  0.1931
 
              Baa    -0.0138    -1.847    -0.659    -0.616 -0.0056 -0.3377  0.9412
    13 C(13)  Bbb    -0.0025    -0.333    -0.119    -0.111  0.8645 -0.4746 -0.1652
              Bcc     0.0162     2.180     0.778     0.727  0.5025  0.8128  0.2946
 
              Baa    -0.1040    -4.010    -1.431    -1.338  0.9631  0.0811  0.2568
    14 N(14)  Bbb    -0.0790    -3.047    -1.087    -1.016 -0.1585 -0.6000  0.7841
              Bcc     0.1830     7.057     2.518     2.354 -0.2177  0.7959  0.5650
 
              Baa    -0.0008    -0.113    -0.040    -0.038  0.2665  0.9360 -0.2299
    15 C(13)  Bbb    -0.0005    -0.063    -0.022    -0.021  0.7298 -0.3518 -0.5862
              Bcc     0.0013     0.176     0.063     0.059  0.6296  0.0116  0.7769
 
              Baa    -0.0015    -0.199    -0.071    -0.066  0.3203  0.9000 -0.2955
    16 C(13)  Bbb    -0.0013    -0.175    -0.062    -0.058 -0.4012  0.4115  0.8183
              Bcc     0.0028     0.373     0.133     0.125  0.8581 -0.1435  0.4929
 
              Baa    -0.0042    -0.570    -0.203    -0.190 -0.3438  0.0996  0.9338
    17 C(13)  Bbb    -0.0032    -0.436    -0.155    -0.145  0.2546  0.9670 -0.0094
              Bcc     0.0075     1.006     0.359     0.335  0.9039 -0.2346  0.3578
 
              Baa    -0.0107    -1.437    -0.513    -0.479  0.2744  0.9377 -0.2131
    18 C(13)  Bbb    -0.0046    -0.618    -0.220    -0.206  0.6969 -0.3466 -0.6278
              Bcc     0.0153     2.054     0.733     0.685  0.6626 -0.0238  0.7486
 
              Baa    -0.0133    -0.512    -0.183    -0.171  0.2928  0.9426 -0.1605
    19 N(14)  Bbb    -0.0050    -0.192    -0.068    -0.064 -0.3369  0.2588  0.9053
              Bcc     0.0183     0.704     0.251     0.235  0.8949 -0.2110  0.3933
 
              Baa    -0.0203    -2.726    -0.973    -0.909  0.2841  0.9314 -0.2273
    20 C(13)  Bbb    -0.0045    -0.597    -0.213    -0.199  0.4260  0.0898  0.9003
              Bcc     0.0248     3.323     1.186     1.108  0.8590 -0.3526 -0.3713
 
              Baa    -0.1241    -4.788    -1.708    -1.597 -0.2284  0.2577  0.9388
    21 N(14)  Bbb    -0.0935    -3.606    -1.287    -1.203  0.2104  0.9546 -0.2109
              Bcc     0.2176     8.393     2.995     2.800  0.9506 -0.1494  0.2722
 
              Baa    -0.0004    -0.230    -0.082    -0.077  0.5411 -0.0407  0.8400
    22 H(1)   Bbb    -0.0004    -0.214    -0.077    -0.072 -0.2279  0.9544  0.1930
              Bcc     0.0008     0.445     0.159     0.148  0.8095  0.2959 -0.5071
 
              Baa    -0.0008    -0.442    -0.158    -0.147  0.5330  0.0106  0.8460
    23 H(1)   Bbb    -0.0007    -0.381    -0.136    -0.127 -0.1170  0.9912  0.0613
              Bcc     0.0015     0.822     0.293     0.274  0.8380  0.1317 -0.5296
 
              Baa    -0.0006    -0.338    -0.121    -0.113  0.7420 -0.4468  0.4999
    24 H(1)   Bbb    -0.0006    -0.312    -0.111    -0.104  0.1658  0.8447  0.5089
              Bcc     0.0012     0.650     0.232     0.217 -0.6496 -0.2947  0.7008
 
              Baa    -0.0009    -0.502    -0.179    -0.167 -0.3382  0.7970  0.5003
    25 H(1)   Bbb    -0.0007    -0.383    -0.137    -0.128  0.3655 -0.3786  0.8503
              Bcc     0.0017     0.885     0.316     0.295  0.8672  0.4705 -0.1633
 
              Baa    -0.0008    -0.404    -0.144    -0.135  0.2649  0.2988  0.9168
    26 H(1)   Bbb    -0.0005    -0.282    -0.101    -0.094  0.7370 -0.6758  0.0074
              Bcc     0.0013     0.686     0.245     0.229  0.6218  0.6738 -0.3993
 
              Baa    -0.0049    -2.625    -0.937    -0.876 -0.2636  0.6363  0.7250
    27 H(1)   Bbb    -0.0034    -1.825    -0.651    -0.609 -0.2029  0.6982 -0.6865
              Bcc     0.0083     4.450     1.588     1.485  0.9431  0.3281  0.0550
 
              Baa    -0.0015    -0.819    -0.292    -0.273 -0.3473  0.7298  0.5889
    28 H(1)   Bbb    -0.0010    -0.551    -0.197    -0.184  0.9093  0.1085  0.4017
              Bcc     0.0026     1.370     0.489     0.457 -0.2293 -0.6750  0.7013
 
              Baa    -0.0045    -2.391    -0.853    -0.798 -0.2243  0.6662  0.7113
    29 H(1)   Bbb    -0.0035    -1.852    -0.661    -0.618  0.9561  0.2917  0.0283
              Bcc     0.0080     4.244     1.514     1.416  0.1886 -0.6864  0.7024
 
              Baa    -0.0008    -0.413    -0.147    -0.138  0.7129 -0.0455  0.6998
    30 H(1)   Bbb    -0.0007    -0.360    -0.128    -0.120  0.4230  0.8238 -0.3774
              Bcc     0.0014     0.773     0.276     0.258 -0.5593  0.5651  0.6065
 
              Baa    -0.0004    -0.222    -0.079    -0.074  0.7189 -0.0188  0.6948
    31 H(1)   Bbb    -0.0004    -0.206    -0.074    -0.069  0.4944  0.7165 -0.4922
              Bcc     0.0008     0.428     0.153     0.143 -0.4886  0.6974  0.5244
 
              Baa    -0.0006    -0.324    -0.116    -0.108  0.9510  0.2850  0.1198
    32 H(1)   Bbb    -0.0006    -0.299    -0.107    -0.100  0.1096 -0.6733  0.7312
              Bcc     0.0012     0.623     0.222     0.208 -0.2891  0.6823  0.6715
 
              Baa    -0.0009    -0.491    -0.175    -0.164 -0.4174 -0.4673  0.7794
    33 H(1)   Bbb    -0.0007    -0.364    -0.130    -0.122  0.6928  0.3913  0.6057
              Bcc     0.0016     0.855     0.305     0.285 -0.5880  0.7928  0.1604
 
              Baa    -0.0007    -0.399    -0.142    -0.133  0.3895 -0.1539  0.9081
    34 H(1)   Bbb    -0.0005    -0.272    -0.097    -0.091  0.8911  0.3122 -0.3293
              Bcc     0.0013     0.671     0.239     0.224 -0.2328  0.9375  0.2588
 
              Baa    -0.0048    -2.570    -0.917    -0.857 -0.1805 -0.3655  0.9131
    35 H(1)   Bbb    -0.0034    -1.828    -0.652    -0.610  0.5857  0.7058  0.3983
              Bcc     0.0082     4.398     1.569     1.467  0.7901 -0.6068 -0.0867
 
              Baa    -0.0015    -0.788    -0.281    -0.263 -0.3512 -0.3412  0.8719
    36 H(1)   Bbb    -0.0010    -0.534    -0.191    -0.178  0.9122 -0.3346  0.2365
              Bcc     0.0025     1.322     0.472     0.441  0.2111  0.8784  0.4287
 
              Baa    -0.0042    -2.246    -0.801    -0.749 -0.1862 -0.2929  0.9378
    37 H(1)   Bbb    -0.0033    -1.760    -0.628    -0.587  0.7899 -0.6123 -0.0344
              Bcc     0.0075     4.006     1.429     1.336  0.5843  0.7343  0.3454
 
              Baa    -0.0008    -0.428    -0.153    -0.143  0.5262  0.6295 -0.5717
    38 H(1)   Bbb    -0.0007    -0.388    -0.138    -0.129 -0.5890  0.7548  0.2889
              Bcc     0.0015     0.816     0.291     0.272  0.6133  0.1847  0.7679
 
              Baa    -0.0008    -0.422    -0.150    -0.141 -0.0482  0.9851  0.1653
    39 H(1)   Bbb    -0.0007    -0.392    -0.140    -0.131  0.8477  0.1278 -0.5149
              Bcc     0.0015     0.814     0.290     0.271  0.5283 -0.1153  0.8412
 
              Baa    -0.0004    -0.239    -0.085    -0.080  0.3320  0.8982 -0.2882
    40 H(1)   Bbb    -0.0004    -0.227    -0.081    -0.076  0.6793 -0.4396 -0.5876
              Bcc     0.0009     0.466     0.166     0.155  0.6544  0.0008  0.7561
 
              Baa    -0.0007    -0.390    -0.139    -0.130 -0.5305  0.0879  0.8431
    41 H(1)   Bbb    -0.0006    -0.321    -0.115    -0.107  0.2856  0.9550  0.0802
              Bcc     0.0013     0.711     0.254     0.237  0.7981 -0.2833  0.5317
 
              Baa    -0.0007    -0.388    -0.138    -0.129 -0.4128  0.5000  0.7613
    42 H(1)   Bbb    -0.0006    -0.329    -0.117    -0.110  0.1862  0.8645 -0.4669
              Bcc     0.0013     0.716     0.256     0.239  0.8916  0.0509  0.4500
 
              Baa    -0.0043    -2.269    -0.810    -0.757  0.3692  0.8926 -0.2588
    43 H(1)   Bbb    -0.0038    -2.050    -0.731    -0.684  0.8183 -0.4442 -0.3648
              Bcc     0.0081     4.319     1.541     1.441  0.4406  0.0771  0.8944
 
              Baa    -0.0017    -0.902    -0.322    -0.301  0.2522  0.9558 -0.1511
    44 H(1)   Bbb    -0.0011    -0.594    -0.212    -0.198  0.0953  0.1308  0.9868
              Bcc     0.0028     1.496     0.534     0.499  0.9630 -0.2633 -0.0581
 
              Baa    -0.0047    -2.489    -0.888    -0.830  0.1863  0.9336 -0.3061
    45 H(1)   Bbb    -0.0038    -2.053    -0.733    -0.685  0.5615  0.1545  0.8130
              Bcc     0.0085     4.542     1.621     1.515  0.8063 -0.3233 -0.4954
 
              Baa    -0.1187     8.591     3.065     2.866  0.0324  0.9931  0.1130
    46 O(17)  Bbb    -0.1083     7.835     2.796     2.613  0.9836 -0.0116 -0.1802
              Bcc     0.2270   -16.426    -5.861    -5.479  0.1776 -0.1170  0.9771
 
              Baa    -0.0134    -7.124    -2.542    -2.376  0.8451 -0.2284 -0.4834
    47 H(1)   Bbb    -0.0056    -2.985    -1.065    -0.996 -0.0845  0.8358 -0.5426
              Bcc     0.0189    10.109     3.607     3.372  0.5279  0.4994  0.6870
 
              Baa    -0.0119    -6.374    -2.274    -2.126  0.5919  0.7567 -0.2775
    48 H(1)   Bbb    -0.0069    -3.672    -1.310    -1.225 -0.2267  0.4867  0.8436
              Bcc     0.0188    10.046     3.585     3.351  0.7735 -0.4364  0.4596
 
              Baa    -3.2782  -464.136  -165.615  -154.819 -0.4966  0.2101  0.8422
    49 Cu(63) Bbb     1.0243   145.017    51.746    48.372  0.2287  0.9677 -0.1066
              Bcc     2.2540   319.120   113.870   106.447  0.8373 -0.1397  0.5285
 

 ---------------------------------------------------------------------------------

   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13218 LenP2D=   52070.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000604510   -0.001272285   -0.000394552
      3        6          -0.002051583   -0.002025393    0.002990197
      4        6           0.000343768   -0.001234726   -0.000060927
      5        7          -0.001513802    0.006278914   -0.007628219
      6        6           0.001295577   -0.002869494    0.002959004
      7        7           0.000438017    0.004068225   -0.007015501
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.001147945    0.001160596   -0.000605177
     10        6          -0.000909461    0.003194634    0.001854437
     11        6          -0.000817133    0.001057297   -0.002389660
     12        7          -0.002558280   -0.008783155   -0.004173170
     13        6           0.003541193    0.004489961    0.001536293
     14        7           0.000580757   -0.006594425   -0.005760135
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000221233    0.000287987    0.001064029
     17        6           0.000908010   -0.000264674   -0.000835736
     18        6          -0.001919412    0.001203538    0.005132735
     19        7          -0.007918429    0.000657085    0.000053565
     20        6           0.006042212   -0.002004400   -0.005875259
     21        7          -0.009155453    0.000469311   -0.000402922
     22        1           0.000883575    0.000200478   -0.000746347
     23        1          -0.000828548    0.001476175    0.000142585
     24        1          -0.000656574   -0.000017107   -0.000010968
     25        1          -0.000595840   -0.000722877    0.000257392
     26        1           0.000081329    0.000698079   -0.000538576
     27        1          -0.000536091   -0.000277354    0.003815238
     28        1           0.000437438   -0.001017854    0.001471796
     29        1           0.000061227    0.000010761   -0.000152527
     30        1          -0.000403979    0.000059614    0.000526257
     31        1           0.000640805   -0.000375148   -0.000831291
     32        1          -0.000493664    0.000310068    0.000104828
     33        1          -0.000275598    0.000451292    0.000209207
     34        1           0.000081824   -0.000718075   -0.000266086
     35        1          -0.001456683   -0.000193456    0.004212918
     36        1           0.000841191    0.001253871    0.000936203
     37        1           0.000010839   -0.000015783   -0.000001073
     38        1           0.000404315    0.000391723    0.000254305
     39        1           0.000317024   -0.000279033    0.000451733
     40        1          -0.000547387   -0.000065817   -0.000419613
     41        1          -0.000318766    0.000190169   -0.000449817
     42        1          -0.000342061   -0.000325130   -0.000312777
     43        1           0.000791152    0.000011441    0.000419201
     44        1           0.001218084   -0.000272738   -0.000982513
     45        1           0.001083706   -0.000212570   -0.000412215
     46        8          -0.057749357   -0.007880691   -0.008186982
     47        1           0.011677883   -0.005841432   -0.008442065
     48        1           0.021626383    0.010097299   -0.002818395
     49       29           0.035863595    0.007503065    0.030461142
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.057749357 RMS     0.007052629

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.031170271 RMS     0.002790840
 Search for a local minimum.
 Step number   1 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00717   0.00754
     Eigenvalues ---    0.00811   0.01370   0.01376   0.01406   0.01504
     Eigenvalues ---    0.01750   0.01795   0.01826   0.01833   0.01848
     Eigenvalues ---    0.01868   0.01906   0.01910   0.01955   0.01979
     Eigenvalues ---    0.02017   0.02119   0.02129   0.02139   0.02168
     Eigenvalues ---    0.02269   0.02275   0.02285   0.03647   0.03952
     Eigenvalues ---    0.04001   0.04054   0.04624   0.04782   0.04952
     Eigenvalues ---    0.05288   0.05348   0.05392   0.05401   0.05401
     Eigenvalues ---    0.05528   0.05534   0.05542   0.05546   0.07703
     Eigenvalues ---    0.09207   0.09344   0.09395   0.09439   0.11951
     Eigenvalues ---    0.12721   0.12837   0.12885   0.12915   0.13204
     Eigenvalues ---    0.14224   0.15966   0.15986   0.15989   0.15995
     Eigenvalues ---    0.15997   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.18526   0.19139   0.21622   0.22086
     Eigenvalues ---    0.22582   0.22714   0.22726   0.22824   0.22970
     Eigenvalues ---    0.23456   0.23563   0.23597   0.24639   0.24779
     Eigenvalues ---    0.24998   0.27149   0.27281   0.28249   0.31725
     Eigenvalues ---    0.31774   0.31937   0.33688   0.33689   0.33776
     Eigenvalues ---    0.33785   0.33910   0.33942   0.34020   0.34023
     Eigenvalues ---    0.34086   0.34089   0.34097   0.34148   0.34202
     Eigenvalues ---    0.34235   0.34342   0.36009   0.36160   0.36286
     Eigenvalues ---    0.36337   0.36346   0.36351   0.39442   0.39721
     Eigenvalues ---    0.40265   0.42600   0.42747   0.42994   0.45306
     Eigenvalues ---    0.45416   0.45514   0.45532   0.45547   0.45684
     Eigenvalues ---    0.47688   0.49366   0.49512   0.49600   0.50889
     Eigenvalues ---    0.54131   0.54496   0.546981000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.39223473D-02 EMin= 2.30000000D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.06536263 RMS(Int)=  0.00106380
 Iteration  2 RMS(Cart)=  0.00167946 RMS(Int)=  0.00033250
 Iteration  3 RMS(Cart)=  0.00000147 RMS(Int)=  0.00033250
 Iteration  4 RMS(Cart)=  0.00000039 RMS(Int)=  0.00033250
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20993  -0.00163   0.00000   0.00000   0.00000  -5.20993
    Y1       -5.52921   0.00073   0.00000   0.00000   0.00000  -5.52921
    Z1        5.76084  -0.00033   0.00000   0.00000   0.00000   5.76084
    X8       -3.00085  -0.00128   0.00000   0.00000   0.00000  -3.00085
    Y8        7.49966   0.00181   0.00000   0.00000   0.00000   7.49966
    Z8        5.36565   0.00010   0.00000   0.00000   0.00000   5.36565
   X15       10.88575  -0.00050   0.00000   0.00000   0.00000  10.88575
   Y15        0.42122  -0.00028   0.00000   0.00000   0.00000   0.42122
   Z15        4.21897  -0.00063   0.00000   0.00000   0.00000   4.21897
    R1        2.93982  -0.00002   0.00000  -0.00024  -0.00014   2.93968
    R2        2.07185  -0.00111   0.00000  -0.00313  -0.00308   2.06877
    R3        2.06756   0.00154   0.00000   0.00432   0.00421   2.07178
    R4        2.07482  -0.00049   0.00000  -0.00138  -0.00138   2.07344
    R5        2.84107  -0.00023   0.00000  -0.00038  -0.00043   2.84064
    R6        2.06990   0.00031   0.00000   0.00087   0.00087   2.07078
    R7        2.07709  -0.00079   0.00000  -0.00224  -0.00224   2.07485
    R8        2.61745  -0.00056   0.00000  -0.00078  -0.00087   2.61659
    R9        2.65448  -0.00200   0.00000  -0.00523  -0.00518   2.64929
   R10        2.65618   0.00383   0.00000   0.00951   0.00943   2.66561
   R11        2.04067  -0.00191   0.00000  -0.00509  -0.00509   2.03558
   R12        2.58953  -0.00328   0.00000  -0.00689  -0.00686   2.58267
   R13        1.91363   0.00183   0.00000   0.00391   0.00391   1.91753
   R14        2.54049   0.00036   0.00000   0.00099   0.00097   2.54146
   R15        2.03558   0.00005   0.00000   0.00012   0.00012   2.03570
   R16        3.84165  -0.00402   0.00000  -0.02696  -0.02705   3.81460
   R17        2.93726   0.00003   0.00000   0.00004   0.00010   2.93736
   R18        2.07180   0.00014   0.00000   0.00038   0.00027   2.07207
   R19        2.07167  -0.00102   0.00000  -0.00287  -0.00285   2.06882
   R20        2.07427  -0.00035   0.00000  -0.00098  -0.00093   2.07335
   R21        2.84134  -0.00081   0.00000  -0.00118  -0.00120   2.84014
   R22        2.07081   0.00011   0.00000   0.00032   0.00032   2.07112
   R23        2.07695  -0.00064   0.00000  -0.00181  -0.00181   2.07514
   R24        2.61740  -0.00111   0.00000  -0.00204  -0.00212   2.61528
   R25        2.65305  -0.00065   0.00000  -0.00205  -0.00198   2.65106
   R26        2.65226   0.00368   0.00000   0.00928   0.00924   2.66149
   R27        2.03637   0.00048   0.00000   0.00127   0.00127   2.03764
   R28        2.59228  -0.00358   0.00000  -0.00697  -0.00693   2.58535
   R29        1.91345   0.00174   0.00000   0.00371   0.00371   1.91716
   R30        2.53703   0.00132   0.00000   0.00273   0.00268   2.53971
   R31        2.03544   0.00001   0.00000   0.00003   0.00003   2.03547
   R32        3.89416  -0.00760   0.00000  -0.05344  -0.05352   3.84064
   R33        2.91574   0.00079   0.00000   0.00210   0.00207   2.91781
   R34        2.07291   0.00017   0.00000   0.00048   0.00052   2.07342
   R35        2.07296   0.00019   0.00000   0.00055   0.00057   2.07353
   R36        2.06935  -0.00069   0.00000  -0.00194  -0.00198   2.06737
   R37        2.84244   0.00093   0.00000   0.00368   0.00372   2.84615
   R38        2.07860  -0.00032   0.00000  -0.00093  -0.00093   2.07768
   R39        2.07858  -0.00031   0.00000  -0.00089  -0.00089   2.07768
   R40        2.61962   0.00051   0.00000   0.00264   0.00272   2.62235
   R41        2.65240   0.00165   0.00000   0.00209   0.00208   2.65448
   R42        2.65130   0.00326   0.00000   0.00924   0.00929   2.66058
   R43        2.03537   0.00002   0.00000   0.00006   0.00006   2.03543
   R44        2.59156  -0.00514   0.00000  -0.01131  -0.01135   2.58021
   R45        1.91496   0.00158   0.00000   0.00337   0.00337   1.91833
   R46        2.53521   0.00525   0.00000   0.00931   0.00929   2.54450
   R47        2.03832   0.00018   0.00000   0.00049   0.00049   2.03881
   R48        3.82227  -0.00884   0.00000  -0.05712  -0.05708   3.76519
   R49        1.85679   0.00400   0.00000   0.00765   0.00765   1.86443
   R50        1.88973  -0.01392   0.00000  -0.02837  -0.02837   1.86136
   R51        3.55721   0.03117   0.00000   0.15182   0.15182   3.70903
    A1        1.92153  -0.00091   0.00000  -0.00679  -0.00685   1.91469
    A2        1.93285   0.00095   0.00000   0.00636   0.00637   1.93922
    A3        1.94622   0.00054   0.00000   0.00381   0.00376   1.94998
    A4        1.88996  -0.00021   0.00000  -0.00254  -0.00249   1.88747
    A5        1.88170  -0.00003   0.00000  -0.00181  -0.00184   1.87987
    A6        1.88983  -0.00038   0.00000   0.00069   0.00073   1.89056
    A7        1.96465  -0.00149   0.00000  -0.00496  -0.00515   1.95950
    A8        1.90727   0.00016   0.00000   0.00176   0.00178   1.90905
    A9        1.91455   0.00075   0.00000   0.00141   0.00149   1.91604
   A10        1.88634   0.00113   0.00000   0.00895   0.00900   1.89534
   A11        1.92734  -0.00005   0.00000  -0.00426  -0.00422   1.92312
   A12        1.86046  -0.00044   0.00000  -0.00261  -0.00263   1.85783
   A13        2.28717   0.00176   0.00000   0.00749   0.00736   2.29454
   A14        2.15857   0.00054   0.00000   0.00255   0.00265   2.16121
   A15        1.83402  -0.00232   0.00000  -0.01043  -0.01041   1.82361
   A16        1.90863   0.00089   0.00000   0.00614   0.00606   1.91469
   A17        2.23695  -0.00300   0.00000  -0.01761  -0.01764   2.21930
   A18        2.13719   0.00213   0.00000   0.01196   0.01193   2.14912
   A19        1.90247   0.00394   0.00000   0.01385   0.01385   1.91632
   A20        2.18807  -0.00206   0.00000  -0.00744  -0.00743   2.18064
   A21        2.19244  -0.00188   0.00000  -0.00640  -0.00639   2.18605
   A22        1.91090  -0.00078   0.00000  -0.00392  -0.00400   1.90690
   A23        2.17151   0.00052   0.00000   0.00266   0.00269   2.17419
   A24        2.20076   0.00026   0.00000   0.00120   0.00122   2.20198
   A25        1.86852  -0.00173   0.00000  -0.00534  -0.00529   1.86323
   A26        2.13084   0.00325   0.00000   0.01245   0.01225   2.14309
   A27        2.22914  -0.00159   0.00000  -0.00820  -0.00808   2.22105
   A28        1.93211   0.00090   0.00000   0.00639   0.00642   1.93853
   A29        1.92368  -0.00099   0.00000  -0.00746  -0.00748   1.91620
   A30        1.94680   0.00035   0.00000   0.00263   0.00256   1.94936
   A31        1.88906  -0.00012   0.00000  -0.00183  -0.00176   1.88730
   A32        1.88675  -0.00019   0.00000   0.00225   0.00225   1.88900
   A33        1.88364   0.00002   0.00000  -0.00214  -0.00220   1.88144
   A34        1.96920  -0.00265   0.00000  -0.00768  -0.00776   1.96145
   A35        1.90703   0.00035   0.00000  -0.00028  -0.00032   1.90671
   A36        1.91345   0.00121   0.00000   0.00463   0.00472   1.91817
   A37        1.89061   0.00129   0.00000   0.00614   0.00616   1.89677
   A38        1.92307   0.00036   0.00000  -0.00201  -0.00199   1.92109
   A39        1.85688  -0.00044   0.00000  -0.00036  -0.00037   1.85650
   A40        2.29330  -0.00001   0.00000   0.00019  -0.00013   2.29317
   A41        2.15660   0.00133   0.00000   0.00641   0.00652   2.16312
   A42        1.83136  -0.00136   0.00000  -0.00764  -0.00757   1.82379
   A43        1.91355  -0.00060   0.00000   0.00072   0.00060   1.91415
   A44        2.23843  -0.00224   0.00000  -0.01414  -0.01458   2.22384
   A45        2.12995   0.00294   0.00000   0.01566   0.01523   2.14518
   A46        1.90084   0.00397   0.00000   0.01474   0.01474   1.91557
   A47        2.18814  -0.00199   0.00000  -0.00727  -0.00730   2.18084
   A48        2.19368  -0.00196   0.00000  -0.00715  -0.00717   2.18651
   A49        1.91384  -0.00219   0.00000  -0.00942  -0.00950   1.90433
   A50        2.16878   0.00111   0.00000   0.00479   0.00483   2.17361
   A51        2.20045   0.00108   0.00000   0.00464   0.00469   2.20514
   A52        1.86503   0.00018   0.00000   0.00173   0.00184   1.86686
   A53        2.12859  -0.00044   0.00000  -0.00424  -0.00465   2.12394
   A54        2.27353   0.00015   0.00000   0.00046   0.00067   2.27421
   A55        1.94333   0.00033   0.00000   0.00273   0.00272   1.94604
   A56        1.94378   0.00037   0.00000   0.00301   0.00300   1.94678
   A57        1.92191  -0.00034   0.00000  -0.00364  -0.00360   1.91831
   A58        1.89380   0.00006   0.00000   0.00338   0.00332   1.89712
   A59        1.87976  -0.00022   0.00000  -0.00288  -0.00288   1.87688
   A60        1.87890  -0.00023   0.00000  -0.00290  -0.00288   1.87602
   A61        1.95883   0.00305   0.00000   0.01767   0.01777   1.97661
   A62        1.90941  -0.00045   0.00000  -0.00082  -0.00084   1.90857
   A63        1.90936  -0.00061   0.00000  -0.00133  -0.00135   1.90801
   A64        1.91387  -0.00126   0.00000  -0.00719  -0.00726   1.90661
   A65        1.91264  -0.00122   0.00000  -0.00706  -0.00712   1.90552
   A66        1.85693   0.00034   0.00000  -0.00235  -0.00238   1.85455
   A67        2.29562   0.00088   0.00000   0.00767   0.00778   2.30341
   A68        2.15871  -0.00146   0.00000  -0.00871  -0.00883   2.14988
   A69        1.82884   0.00058   0.00000   0.00104   0.00105   1.82989
   A70        1.91358  -0.00286   0.00000  -0.01022  -0.01025   1.90333
   A71        2.24594   0.00052   0.00000  -0.00013  -0.00012   2.24582
   A72        2.12364   0.00234   0.00000   0.01034   0.01035   2.13399
   A73        1.90365   0.00314   0.00000   0.01069   0.01072   1.91437
   A74        2.19137  -0.00140   0.00000  -0.00439  -0.00441   2.18696
   A75        2.18817  -0.00174   0.00000  -0.00630  -0.00632   2.18185
   A76        1.91202  -0.00254   0.00000  -0.01022  -0.01020   1.90183
   A77        2.17115   0.00008   0.00000  -0.00171  -0.00172   2.16943
   A78        2.20001   0.00245   0.00000   0.01193   0.01192   2.21192
   A79        1.86668   0.00168   0.00000   0.00870   0.00867   1.87535
   A80        2.23036  -0.00141   0.00000  -0.00090  -0.00071   2.22965
   A81        2.18614  -0.00027   0.00000  -0.00781  -0.00796   2.17818
   A82        1.76579   0.01236   0.00000   0.10478   0.10147   1.86726
   A83        2.01968  -0.00156   0.00000   0.01732   0.01452   2.03420
   A84        2.21970  -0.00617   0.00000  -0.01167  -0.01434   2.20536
   A85        2.17453   0.00171   0.00000   0.02064   0.02016   2.19468
   A86        1.72039   0.00007   0.00000   0.00358   0.00326   1.72365
   A87        1.71072   0.00016   0.00000  -0.00351  -0.00348   1.70724
   A88        1.69667   0.00109   0.00000   0.01600   0.01600   1.71267
   A89        1.69314  -0.00053   0.00000  -0.00741  -0.00730   1.68584
   A90        2.55625  -0.00185   0.00000  -0.02132  -0.02142   2.53483
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    D2        1.02236  -0.00015   0.00000  -0.00191  -0.00184   1.02051
    D3       -1.01140  -0.00015   0.00000  -0.00058  -0.00055  -1.01196
    D4        1.02875   0.00066   0.00000   0.01086   0.01087   1.03962
    D5       -1.06725   0.00009   0.00000   0.00157   0.00164  -1.06561
    D6       -3.10101   0.00009   0.00000   0.00291   0.00293  -3.09808
    D7       -1.07697   0.00013   0.00000   0.00307   0.00298  -1.07399
    D8        3.11022  -0.00044   0.00000  -0.00621  -0.00625   3.10397
    D9        1.07646  -0.00044   0.00000  -0.00488  -0.00496   1.07150
   D10       -1.63289   0.00016   0.00000   0.00110   0.00120  -1.63169
   D11        1.40595  -0.00018   0.00000  -0.00532  -0.00526   1.40069
   D12        0.47515   0.00019   0.00000   0.00627   0.00629   0.48144
   D13       -2.76920  -0.00015   0.00000  -0.00016  -0.00017  -2.76937
   D14        2.50401   0.00029   0.00000   0.00595   0.00599   2.51000
   D15       -0.74033  -0.00005   0.00000  -0.00047  -0.00047  -0.74080
   D16        3.03526   0.00003   0.00000   0.00597   0.00588   3.04114
   D17       -0.13727   0.00099   0.00000   0.02458   0.02442  -0.11286
   D18       -0.01781   0.00024   0.00000   0.01110   0.01101  -0.00680
   D19        3.09284   0.00119   0.00000   0.02971   0.02955   3.12239
   D20       -3.05347   0.00002   0.00000  -0.00001   0.00002  -3.05345
   D21        0.10862  -0.00001   0.00000  -0.00107  -0.00108   0.10755
   D22        0.00792  -0.00007   0.00000  -0.00427  -0.00423   0.00369
   D23       -3.11318  -0.00010   0.00000  -0.00533  -0.00533  -3.11850
   D24        0.02146  -0.00031   0.00000  -0.01399  -0.01391   0.00755
   D25       -2.79545   0.00036   0.00000  -0.00870  -0.00853  -2.80398
   D26       -3.09130  -0.00108   0.00000  -0.03071  -0.03093  -3.12224
   D27        0.37497  -0.00042   0.00000  -0.02543  -0.02555   0.34942
   D28        0.00531  -0.00012   0.00000  -0.00442  -0.00441   0.00091
   D29       -3.12987   0.00023   0.00000   0.00422   0.00413  -3.12574
   D30        3.12634  -0.00009   0.00000  -0.00337  -0.00331   3.12303
   D31       -0.00884   0.00026   0.00000   0.00528   0.00522  -0.00362
   D32       -0.01620   0.00028   0.00000   0.01126   0.01113  -0.00508
   D33        2.77668   0.00075   0.00000   0.01069   0.01045   2.78713
   D34        3.11885  -0.00007   0.00000   0.00244   0.00242   3.12127
   D35       -0.37145   0.00039   0.00000   0.00187   0.00175  -0.36971
   D36        1.26094  -0.00244   0.00000  -0.06090  -0.06111   1.19983
   D37        3.09286  -0.00042   0.00000  -0.03100  -0.03097   3.06189
   D38       -0.55927  -0.00243   0.00000  -0.05559  -0.05569  -0.61496
   D39       -1.48484  -0.00190   0.00000  -0.05630  -0.05637  -1.54122
   D40        0.34707   0.00011   0.00000  -0.02640  -0.02623   0.32084
   D41        2.97813  -0.00190   0.00000  -0.05099  -0.05095   2.92718
   D42       -1.03666  -0.00049   0.00000  -0.00676  -0.00673  -1.04339
   D43        1.06752  -0.00035   0.00000  -0.00421  -0.00423   1.06330
   D44        3.09622   0.00001   0.00000  -0.00219  -0.00219   3.09403
   D45       -3.12605  -0.00029   0.00000  -0.00376  -0.00379  -3.12984
   D46       -1.02187  -0.00014   0.00000  -0.00120  -0.00129  -1.02316
   D47        1.00683   0.00021   0.00000   0.00082   0.00075   1.00758
   D48        1.06504   0.00011   0.00000   0.00220   0.00228   1.06732
   D49       -3.11397   0.00026   0.00000   0.00475   0.00479  -3.10918
   D50       -1.08527   0.00062   0.00000   0.00677   0.00683  -1.07845
   D51        1.57927  -0.00065   0.00000  -0.01820  -0.01832   1.56095
   D52       -1.48501   0.00016   0.00000   0.00296   0.00282  -1.48220
   D53       -0.53428  -0.00028   0.00000  -0.01717  -0.01717  -0.55145
   D54        2.68462   0.00052   0.00000   0.00399   0.00396   2.68859
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   D57       -3.06089   0.00079   0.00000   0.01301   0.01293  -3.04796
   D58        0.13451  -0.00130   0.00000  -0.03536  -0.03502   0.09949
   D59        0.01405   0.00018   0.00000  -0.00481  -0.00474   0.00931
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   D61        3.07648  -0.00084   0.00000  -0.01518  -0.01513   3.06136
   D62       -0.09851  -0.00028   0.00000  -0.00532  -0.00530  -0.10381
   D63       -0.00511  -0.00024   0.00000   0.00109   0.00111  -0.00400
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   D67        3.07373   0.00167   0.00000   0.05047   0.05092   3.12465
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   D69       -0.00606   0.00019   0.00000   0.00315   0.00305  -0.00301
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   D72        0.01137  -0.00020   0.00000  -0.00576  -0.00567   0.00571
   D73        0.01456  -0.00008   0.00000  -0.00604  -0.00590   0.00867
   D74       -2.93418   0.00063   0.00000   0.00663   0.00695  -2.92722
   D75       -3.11057  -0.00027   0.00000  -0.00706  -0.00707  -3.11764
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   D77       -0.97951   0.00218   0.00000   0.05943   0.05961  -0.91990
   D78       -2.82344   0.00072   0.00000   0.03621   0.03610  -2.78734
   D79        0.84963   0.00251   0.00000   0.05590   0.05589   0.90552
   D80        1.94417   0.00146   0.00000   0.04577   0.04585   1.99002
   D81        0.10024  -0.00001   0.00000   0.02254   0.02234   0.12258
   D82       -2.50987   0.00178   0.00000   0.04223   0.04212  -2.46775
   D83       -1.05458  -0.00026   0.00000  -0.00442  -0.00441  -1.05898
   D84        3.10012  -0.00039   0.00000  -0.00655  -0.00655   3.09356
   D85        1.07232  -0.00020   0.00000  -0.00251  -0.00247   1.06985
   D86        1.06174   0.00030   0.00000   0.00389   0.00386   1.06561
   D87       -1.06675   0.00017   0.00000   0.00176   0.00172  -1.06503
   D88       -3.09454   0.00036   0.00000   0.00580   0.00580  -3.08874
   D89       -3.13840   0.00002   0.00000  -0.00019  -0.00019  -3.13858
   D90        1.01629  -0.00011   0.00000  -0.00231  -0.00233   1.01396
   D91       -1.01150   0.00008   0.00000   0.00172   0.00175  -1.00975
   D92       -0.02256  -0.00012   0.00000  -0.00163  -0.00162  -0.02418
   D93        3.11456  -0.00017   0.00000  -0.00153  -0.00152   3.11303
   D94        2.10339   0.00048   0.00000   0.00418   0.00416   2.10755
   D95       -1.04268   0.00043   0.00000   0.00428   0.00426  -1.03841
   D96       -2.14759  -0.00053   0.00000  -0.00685  -0.00683  -2.15442
   D97        0.98953  -0.00058   0.00000  -0.00675  -0.00673   0.98280
   D98        3.13743  -0.00021   0.00000  -0.00167  -0.00165   3.13578
   D99        0.00447  -0.00002   0.00000   0.00003   0.00003   0.00450
   D100      -0.00031  -0.00016   0.00000  -0.00173  -0.00172  -0.00203
   D101      -3.13328   0.00003   0.00000  -0.00003  -0.00003  -3.13331
   D102      -3.13833   0.00014   0.00000   0.00039   0.00038  -3.13794
   D103       0.00080   0.00004   0.00000  -0.00016  -0.00016   0.00063
   D104      -0.00020   0.00010   0.00000   0.00049   0.00049   0.00028
   D105       3.13892   0.00000   0.00000  -0.00006  -0.00006   3.13886
   D106       0.00072   0.00016   0.00000   0.00237   0.00237   0.00308
   D107      -3.13806   0.00024   0.00000   0.00189   0.00188  -3.13617
   D108       3.13439  -0.00002   0.00000   0.00075   0.00076   3.13515
   D109      -0.00438   0.00006   0.00000   0.00028   0.00027  -0.00411
   D110       0.00066  -0.00001   0.00000   0.00098   0.00098   0.00164
   D111       3.13989  -0.00008   0.00000  -0.00021  -0.00020   3.13969
   D112      -3.13847   0.00009   0.00000   0.00152   0.00152  -3.13694
   D113       0.00076   0.00002   0.00000   0.00034   0.00034   0.00110
   D114      -0.00084  -0.00009   0.00000  -0.00203  -0.00203  -0.00287
   D115       3.13803  -0.00017   0.00000  -0.00155  -0.00155   3.13648
   D116      -3.14001  -0.00001   0.00000  -0.00079  -0.00079  -3.14080
   D117      -0.00115  -0.00009   0.00000  -0.00032  -0.00031  -0.00146
   D118      -1.24436  -0.00137   0.00000  -0.01742  -0.01727  -1.26163
   D119       0.96716   0.00075   0.00000   0.00966   0.00958   0.97674
   D120       2.96432   0.00003   0.00000   0.00477   0.00472   2.96904
   D121       1.90053  -0.00128   0.00000  -0.01801  -0.01786   1.88267
   D122      -2.17113   0.00084   0.00000   0.00908   0.00900  -2.16213
   D123      -0.17397   0.00012   0.00000   0.00419   0.00413  -0.16984
   D124      -0.61771  -0.00432   0.00000  -0.07127  -0.07202  -0.68973
   D125      -2.82572  -0.00600   0.00000  -0.08990  -0.09019  -2.91591
   D126       1.45934  -0.00573   0.00000  -0.09147  -0.09201   1.36733
   D127       1.64145   0.00771   0.00000   0.12347   0.12377   1.76522
   D128      -0.56655   0.00603   0.00000   0.10484   0.10560  -0.46096
   D129      -2.56468   0.00629   0.00000   0.10327   0.10378  -2.46090
         Item               Value     Threshold  Converged?
 Maximum Force            0.031170     0.000450     NO 
 RMS     Force            0.002831     0.000300     NO 
 Maximum Displacement     0.303747     0.001800     NO 
 RMS     Displacement     0.064964     0.001200     NO 
 Predicted change in Energy=-8.042882D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756976   -2.925931    3.048505
      2          6           0       -2.375325   -3.712147    1.761594
      3          6           0       -1.199449   -3.103570    1.049860
      4          6           0       -1.128322   -2.183100    0.017922
      5          7           0        0.134191   -3.305804    1.431905
      6          6           0        0.958394   -2.534047    0.661888
      7          7           0        0.217774   -1.829992   -0.212466
      8          6           0       -1.587983    3.968648    2.839381
      9          6           0       -1.524967    4.316215    1.325664
     10          6           0       -0.557041    3.442951    0.577768
     11          6           0       -0.725761    2.224810   -0.057036
     12          7           0        0.819114    3.699382    0.485468
     13          6           0        1.437866    2.671728   -0.172405
     14          7           0        0.520087    1.750241   -0.511176
     15          6           0        5.760491    0.222902    2.232582
     16          6           0        6.060996   -0.182407    0.773309
     17          6           0        4.826505   -0.273694   -0.084649
     18          6           0        3.481605   -0.086190    0.201285
     19          7           0        4.862597   -0.593085   -1.452072
     20          6           0        3.594225   -0.595079   -1.957553
     21          7           0        2.729926   -0.286844   -0.972151
     22          1           0       -3.625227   -3.394161    3.523233
     23          1           0       -3.015157   -1.886508    2.814201
     24          1           0       -1.938762   -2.921696    3.779525
     25          1           0       -3.230274   -3.724853    1.076250
     26          1           0       -2.164352   -4.759470    2.014837
     27          1           0       -1.948364   -1.782426   -0.554188
     28          1           0        0.440023   -3.943950    2.159149
     29          1           0        2.032278   -2.515585    0.744901
     30          1           0       -1.901331    2.929089    2.992424
     31          1           0       -2.312099    4.619931    3.339398
     32          1           0       -0.616138    4.109800    3.328637
     33          1           0       -2.520980    4.193611    0.885069
     34          1           0       -1.256997    5.373164    1.195633
     35          1           0       -1.648153    1.687468   -0.209100
     36          1           0        1.279776    4.532860    0.835255
     37          1           0        2.492293    2.632095   -0.388752
     38          1           0        5.283750    1.209690    2.285820
     39          1           0        5.110444   -0.509000    2.728311
     40          1           0        6.691927    0.275528    2.803989
     41          1           0        6.581164   -1.150987    0.763938
     42          1           0        6.756229    0.544657    0.329636
     43          1           0        3.023524    0.179198    1.139305
     44          1           0        5.702861   -0.790158   -1.986508
     45          1           0        3.350132   -0.809086   -2.986451
     46          8           0       -0.724264   -0.109764   -2.483650
     47          1           0       -1.005241   -0.977667   -2.859424
     48          1           0       -1.529238    0.455504   -2.431790
     49         29           0        0.754597   -0.149652   -1.193800
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.555614   0.000000
     3  C    2.540084   1.503202   0.000000
     4  C    3.519765   2.633133   1.384637   0.000000
     5  N    3.334149   2.563491   1.401946   2.203123   0.000000
     6  C    4.433225   3.702831   2.265207   2.211841   1.366691
     7  N    4.547983   3.763453   2.285605   1.410581   2.211100
     8  C    6.996106   7.795906   7.305451   6.783504   7.606873
     9  C    7.545509   8.085032   7.432042   6.641432   7.801235
    10  C    7.176832   7.476833   6.594885   5.682627   6.837620
    11  C    6.348256   6.424636   5.462714   4.426890   5.791732
    12  N    7.953135   8.170906   7.118518   6.214073   7.101936
    13  C    7.700958   7.683400   6.465558   5.494625   6.324892
    14  N    6.728823   6.586849   5.380811   4.297485   5.430292
    15  C    9.117463   9.049749   7.804167   7.625570   6.689402
    16  C    9.511050   9.198222   7.830948   7.500646   6.731743
    17  C    8.623236   8.191333   6.753328   6.254304   5.788906
    18  C    7.422310   7.062985   5.633554   5.067749   4.804739
    19  N    9.151789   8.511387   7.022151   6.370254   6.167170
    20  C    8.416130   7.693094   6.190022   5.359736   5.550521
    21  N    7.296338   6.728273   5.240464   4.411588   4.650962
    22  H    1.094745   2.183287   3.476552   4.470840   4.302870
    23  H    1.096338   2.202346   2.809081   3.386339   3.720691
    24  H    1.097216   2.210757   2.833855   3.918162   3.155312
    25  H    2.179926   1.095808   2.123897   2.813407   3.409064
    26  H    2.186673   1.097965   2.145745   3.420338   2.781413
    27  H    3.865340   3.044498   2.208906   1.077180   3.256115
    28  H    3.471040   2.852713   2.150495   3.185146   1.014716
    29  H    5.330284   4.678930   3.298907   3.260128   2.167753
    30  H    5.917477   6.770940   6.376454   5.964871   6.741844
    31  H    7.564560   8.480389   8.132186   7.662556   8.511177
    32  H    7.359563   8.169040   7.587212   7.129079   7.691018
    33  H    7.444731   7.955534   7.417712   6.584367   7.974346
    34  H    8.634700   9.171360   8.478183   7.648575   8.792935
    35  H    5.755427   5.793812   4.973969   3.911913   5.549993
    36  H    8.765124   9.066312   8.031667   7.181302   7.944369
    37  H    8.382196   8.280525   6.971113   6.038240   6.643348
    38  H    9.074047   9.119250   7.884395   7.600596   6.901942
    39  H    8.236527   8.199478   7.025934   7.005072   5.853706
    40  H    9.979524   9.960081   8.761798   8.658137   7.596871
    41  H    9.776018   9.368755   8.026972   7.813960   6.830291
    42  H   10.485147  10.176256   8.781862   8.348891   7.739020
    43  H    6.833817   6.684114   5.349586   4.906708   4.536419
    44  H   10.073814   9.372480   7.887540   7.254178   7.001722
    45  H    8.842991   7.984520   6.500397   5.565135   6.008140
    46  O    6.532033   5.807345   4.655574   3.274118   5.126713
    47  H    6.462811   5.541508   4.454176   3.122072   5.013385
    48  H    6.555538   5.972407   4.989756   3.622714   5.642923
    49  Cu   6.167335   5.587677   4.192606   3.024660   4.152171
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344881   0.000000
     8  C    7.315091   6.796967   0.000000
     9  C    7.316678   6.571062   1.554385   0.000000
    10  C    6.166695   5.387833   2.540491   1.502937   0.000000
    11  C    5.099015   4.166034   3.489073   2.631457   1.383947
    12  N    6.237480   5.605596   3.377503   2.565371   1.402882
    13  C    5.293962   4.664302   4.461908   3.704987   2.266539
    14  N    4.463554   3.605370   4.537788   3.760379   2.282820
    15  C    5.755692   6.396433   8.270362   8.405689   7.281369
    16  C    5.619535   6.150572   8.944651   8.836828   7.548501
    17  C    4.541894   4.866087   8.227580   7.962251   6.575318
    18  C    3.545526   3.723524   7.007281   6.761003   5.376545
    19  N    4.845509   4.963965   8.990882   8.521620   7.055658
    20  C    4.191500   3.996344   8.407940   7.817062   6.321910
    21  N    3.295198   3.044559   7.161098   6.676243   5.207472
    22  H    5.471441   5.583075   7.670004   8.287961   8.052058
    23  H    4.565180   4.428967   6.026633   6.550586   6.280693
    24  H    4.273575   4.666739   6.963028   7.653759   7.257351
    25  H    4.374317   4.140086   8.061992   8.223689   7.666295
    26  H    4.066266   4.383747   8.785905   9.124245   8.481058
    27  H    3.239292   2.193442   6.687380   6.395822   5.524643
    28  H    2.120926   3.184772   8.196629   8.531484   7.619791
    29  H    1.077246   2.163103   7.716114   7.724297   6.498974
    30  H    6.592062   6.116435   1.096491   2.200876   2.811002
    31  H    8.309307   7.785724   1.094774   2.183333   3.477371
    32  H    7.330171   6.965339   1.097168   2.209180   2.831159
    33  H    7.577416   6.707395   2.177252   1.095992   2.124849
    34  H    8.229024   7.486197   2.187264   1.098115   2.144159
    35  H    5.037251   3.981736   3.807970   3.046471   2.211653
    36  H    7.076335   6.535400   3.543854   2.855525   2.151301
    37  H    5.490511   5.011461   5.371766   4.681225   3.300013
    38  H    5.946548   6.414454   7.425564   7.545265   6.482263
    39  H    5.060677   5.859302   8.057953   8.323389   7.236239
    40  H    6.734666   7.446267   9.066273   9.275233   8.218040
    41  H    5.791271   6.473573   9.861698   9.793630   8.490753
    42  H    6.572953   6.977409   9.362073   9.153957   7.870553
    43  H    3.443020   3.706260   6.206141   6.151293   4.877279
    44  H    5.706586   5.857872   9.954489   9.449182   7.980044
    45  H    4.691085   4.306845   9.008442   8.284300   6.785976
    46  O    4.313107   3.000816   6.761221   5.894174   4.692763
    47  H    4.321784   3.037863   7.568487   6.768328   5.617565
    48  H    4.969564   3.633310   6.334894   5.387353   4.350569
    49  Cu   3.028275   2.018598   6.222108   5.611425   4.214932
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.203477   0.000000
    13  C    2.212313   1.368110   0.000000
    14  N    1.408402   2.209494   1.343957   0.000000
    15  C    7.163900   6.289319   5.519583   6.109239   0.000000
    16  C    7.248741   6.529048   5.514870   6.007221   1.544038
    17  C    6.088591   5.671820   4.490666   4.777392   2.547252
    18  C    4.807222   4.636828   3.452916   3.556778   3.068392
    19  N    6.412207   6.207180   4.901564   5.023331   3.879268
    20  C    5.497820   5.666744   4.302170   4.128300   4.787382
    21  N    4.368937   4.654659   3.325982   3.040658   4.440100
    22  H    7.266228   8.904972   8.722824   7.741121  10.141037
    23  H    5.512556   7.164272   7.037524   6.064819   9.044329
    24  H    6.532771   7.892742   7.635821   6.803165   8.459316
    25  H    6.554038   8.477372   8.016665   6.823620   9.887150
    26  H    7.425792   9.099023   8.542992   7.480862   9.363470
    27  H    4.218989   6.228165   5.608191   4.309854   8.438831
    28  H    6.657638   7.833610   7.085128   6.289743   6.758360
    29  H    5.542674   6.337578   5.301226   4.696991   4.859226
    30  H    3.343229   3.778756   4.607886   4.419067   8.161147
    31  H    4.448464   4.335530   5.494588   5.575241   9.258813
    32  H    3.876595   3.211231   4.306307   4.647869   7.547895
    33  H    2.826048   3.400026   4.371138   4.143386   9.282515
    34  H    3.429799   2.759731   4.053588   4.381414   8.766162
    35  H    1.078270   3.258470   3.239387   2.190081   7.936925
    36  H    3.185193   1.014517   2.122306   3.183232   6.372210
    37  H    3.260643   2.168615   1.077123   2.163851   4.832879
    38  H    6.529446   5.419669   4.792833   5.550483   1.097209
    39  H    7.020910   6.415321   5.658535   6.055562   1.097264
    40  H    8.185797   7.182496   6.496604   7.159379   1.094006
    41  H    8.090807   7.536899   6.476372   6.839568   2.172094
    42  H    7.678060   6.725021   5.749910   6.407017   2.171687
    43  H    4.435414   4.204595   3.232274   3.385182   2.947568
    44  H    7.357994   7.079380   5.784964   5.957464   4.339394
    45  H    5.865057   6.227885   4.867410   4.548219   5.840645
    46  O    3.367298   5.070234   4.213473   2.983067   8.025308
    47  H    4.264663   6.032526   5.148488   3.909269   8.552486
    48  H    3.068465   4.954583   4.338223   3.092707   8.657403
    49  Cu   3.020226   4.199901   3.077384   2.032380   6.077653
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506119   0.000000
    18  C    2.643809   1.387686   0.000000
    19  N    2.560691   1.404692   2.213067   0.000000
    20  C    3.703089   2.264856   2.220862   1.365387   0.000000
    21  N    3.762123   2.276725   1.407919   2.207350   1.346491
    22  H   10.568839   9.704942   8.513816  10.229508   9.486536
    23  H    9.457577   8.514468   7.230242   9.051687   8.253566
    24  H    8.974250   8.228766   7.086909   8.891035   8.303081
    25  H    9.948286   8.841372   7.684709   9.038525   8.097730
    26  H    9.494590   8.567503   7.550189   8.874471   8.141452
    27  H    8.274790   6.956694   5.738686   6.972081   5.839479
    28  H    6.903991   6.143829   5.288361   6.620300   6.173424
    29  H    4.655652   3.677218   2.880630   4.066128   3.664871
    30  H    8.832017   8.061635   6.771880   8.826662   8.192873
    31  H    9.987792   9.307595   8.097057  10.080177   9.494139
    32  H    8.338876   7.777397   6.646666   8.659610   8.234491
    33  H    9.633916   8.653479   7.403735   9.104499   8.270900
    34  H    9.197595   8.398519   7.297097   8.947396   8.312452
    35  H    7.993281   6.766302   5.443225   7.009691   5.979100
    36  H    6.715477   6.043878   5.156122   6.659112   6.281099
    37  H    4.691209   3.739603   2.952280   4.141349   3.753670
    38  H    2.197665   2.833482   3.045048   4.171235   4.910997
    39  H    2.198237   2.837029   3.036075   4.188568   4.925815
    40  H    2.175187   3.482194   4.148624   4.713279   5.746825
    41  H    1.099459   2.137421   3.325302   2.859270   4.078890
    42  H    1.099463   2.136625   3.337305   2.838095   4.065526
    43  H    3.080738   2.225739   1.077103   3.270144   3.242797
    44  H    2.848547   2.156805   3.196246   1.015138   2.117838
    45  H    4.677319   3.299512   3.271318   2.165301   1.078894
    46  O    7.526807   6.049225   4.989866   5.701821   4.377403
    47  H    7.985042   6.496477   5.504040   6.046492   4.702641
    48  H    8.263852   6.814416   5.686393   6.550949   5.251524
    49  Cu   5.659369   4.222089   3.063798   4.139927   2.974089
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.381639   0.000000
    23  H    7.064090   1.774240   0.000000
    24  H    7.163625   1.770049   1.778227   0.000000
    25  H    7.179125   2.500615   2.538950   3.101735   0.000000
    26  H    7.271894   2.504692   3.101091   2.557817   1.757148
    27  H    4.929285   4.694137   3.534817   4.480971   2.841592
    28  H    5.331334   4.323107   4.074363   3.054380   3.832983
    29  H    2.898667   6.363834   5.491297   5.014282   5.409858
    30  H    6.892649   6.575489   4.945942   5.903610   7.050727
    31  H    8.251540   8.123039   6.565354   7.563679   8.694844
    32  H    7.001671   8.087144   6.478861   7.169000   8.560884
    33  H    7.148129   8.108856   6.397937   7.703535   7.952466
    34  H    7.254690   9.375085   7.642887   8.714701   9.310316
    35  H    4.862893   6.607729   4.876716   6.102293   5.783464
    36  H    5.347821   9.701646   7.973140   8.637020   9.412144
    37  H    2.986139   9.436283   7.810806   8.237316   8.677833
    38  H    4.401819  10.104282   8.873415   8.453649   9.914705
    39  H    4.405638   9.234068   8.241984   7.524457   9.090577
    40  H    5.502087  10.973951   9.944948   9.255415  10.836891
    41  H    4.311935  10.808143   9.840424   9.209686  10.148233
    42  H    4.312443  11.553700  10.371289   9.975982  10.886524
    43  H    2.182118   7.915674   6.598340   6.419547   7.372623
    44  H    3.181288  11.142321  10.012624   9.807395   9.889076
    45  H    2.171358   9.885051   8.679016   8.843865   8.264924
    46  O    3.774574   7.435421   6.039225   6.972039   5.658784
    47  H    4.241521   7.310409   6.087346   6.980426   5.290305
    48  H    4.563124   7.394281   5.934088   7.081923   5.716227
    49  Cu   1.992453   7.208335   5.769904   6.298601   5.815014
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.938189   0.000000
    28  H    2.732887   4.211743   0.000000
    29  H    4.925389   4.250960   2.564293   0.000000
    30  H    7.754921   5.897376   7.308553   7.083016   0.000000
    31  H    9.473619   7.502166   9.072333   8.747606   1.774280
    32  H    9.098735   7.181190   8.206465   7.588513   1.777312
    33  H    9.031125   6.173522   8.752755   8.109569   2.534546
    34  H   10.206109   7.398806   9.519289   8.558905   3.101149
    35  H    6.839253   3.499912   6.456157   5.667570   3.443178
    36  H    9.980021   7.227328   8.620568   7.089076   4.164721
    37  H    9.060729   6.263769   7.344929   5.291067   5.551981
    38  H    9.548745   8.325976   7.073736   5.179206   7.421658
    39  H    8.455661   7.888168   5.825432   4.175573   7.813783
    40  H   10.218006   9.495639   7.570081   5.808829   8.995609
    41  H    9.543058   8.653844   6.889185   4.749195   9.672946
    42  H   10.514297   9.053530   7.961732   5.643868   9.366392
    43  H    7.216028   5.606742   4.971409   2.898272   5.937183
    44  H    9.677771   7.847125   7.404751   4.889875   9.820708
    45  H    8.427808   5.910782   6.691286   4.309509   8.791971
    46  O    6.627972   2.831791   6.132873   4.879553   6.372401
    47  H    6.277260   2.617485   6.006139   4.958111   7.092943
    48  H    6.882719   2.951167   6.656569   5.621666   5.973204
    49  Cu   6.329774   3.221964   5.073256   3.314916   5.835844
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771054   0.000000
    33  H    2.499821   3.099431   0.000000
    34  H    2.505260   2.560565   1.756545   0.000000
    35  H    4.651021   4.410026   2.870502   3.963664   0.000000
    36  H    4.379484   3.160764   3.816192   2.696517   4.214226
    37  H    6.397873   5.066058   5.403135   4.907231   4.250634
    38  H    8.392657   6.656334   8.472290   7.829712   7.382695
    39  H    9.042871   7.381562   9.151543   8.803026   7.689701
    40  H   10.011643   8.269505  10.193689   9.579045   8.979378
    41  H   10.909932   9.276568  10.555966  10.207236   8.759297
    42  H   10.387546   8.721012   9.984487   9.395543   8.498818
    43  H    7.282128   5.787050   6.849939   6.730774   5.090937
    44  H   11.039652   9.601568  10.035710   9.826097   7.958343
    45  H   10.077274   8.933480   8.630504   8.771298   6.239336
    46  O    7.668058   7.183251   5.752868   6.624457   3.042563
    47  H    8.453779   8.020338   6.562074   7.539226   3.813201
    48  H    7.159744   6.882598   5.094954   6.116837   2.544057
    49  Cu   7.259713   6.361941   5.823662   6.344872   3.180858
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.565404   0.000000
    38  H    5.401796   4.119321   0.000000
    39  H    6.608936   5.141720   1.783180   0.000000
    40  H    7.161855   5.777883   1.767518   1.767003   0.000000
    41  H    7.772767   5.688520   3.093897   2.536519   2.491791
    42  H    6.793596   4.801523   2.537148   3.093937   2.489778
    43  H    4.699731   2.938344   2.735879   2.711789   4.029596
    44  H    7.473991   4.957054   4.735803   4.760203   5.006277
    45  H    6.886812   4.396095   5.967510   5.987258   6.772975
    46  O    6.048575   4.717269   7.783639   7.833758   9.116330
    47  H    7.016970   5.600656   8.414836   8.297231   9.638006
    48  H    5.932029   5.008419   8.321144   8.464178   9.748505
    49  Cu   5.130185   3.377248   5.871013   5.872435   7.170424
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759112   0.000000
    43  H    3.816686   3.836954   0.000000
    44  H    2.909737   2.873298   4.229563   0.000000
    45  H    4.962044   4.942727   4.255025   2.556478   0.000000
    46  O    8.062273   8.018767   5.220653   6.482131   4.164440
    47  H    8.409062   8.528071   5.793023   6.767257   4.360485
    48  H    8.864091   8.733979   5.792815   7.352088   5.071004
    49  Cu   6.227703   6.230771   3.271016   5.052123   3.222615
                   46         47         48         49
    46  O    0.000000
    47  H    0.986616   0.000000
    48  H    0.984987   1.584747   0.000000
    49  Cu   1.962737   2.560653   2.667347   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.572754   -2.378752    2.000829
      2          6           0       -4.029080   -3.241316    0.825952
      3          6           0       -2.662406   -2.801153    0.380898
      4          6           0       -2.259669   -1.925427   -0.613148
      5          7           0       -1.475947   -3.154178    1.039034
      6          6           0       -0.417347   -2.510754    0.461785
      7          7           0       -0.861900   -1.746100   -0.551319
      8          6           0       -2.530902    4.312657    2.038016
      9          6           0       -2.105910    4.607555    0.572230
     10          6           0       -1.118954    3.601990    0.049185
     11          6           0       -1.300899    2.396385   -0.605584
     12          7           0        0.266606    3.685579    0.252447
     13          6           0        0.876706    2.572041   -0.256998
     14          7           0       -0.056731    1.760583   -0.782785
     15          6           0        4.250518   -0.318839    3.018059
     16          6           0        4.799776   -0.798389    1.657029
     17          6           0        3.773328   -0.761963    0.555453
     18          6           0        2.432752   -0.403543    0.547516
     19          7           0        4.057633   -1.121386   -0.772381
     20          6           0        2.934951   -0.982399   -1.536939
     21          7           0        1.927328   -0.543446   -0.759086
     22          1           0       -5.573501   -2.723896    2.279838
     23          1           0       -4.643085   -1.322505    1.715608
     24          1           0       -3.933845   -2.454192    2.889642
     25          1           0       -4.714322   -3.168516   -0.026068
     26          1           0       -4.009505   -4.299102    1.119610
     27          1           0       -2.883204   -1.443619   -1.347574
     28          1           0       -1.413428   -3.804393    1.815539
     29          1           0        0.608290   -2.621411    0.772080
     30          1           0       -2.997361    3.323880    2.121859
     31          1           0       -3.256917    5.061273    2.371192
     32          1           0       -1.674753    4.347528    2.723268
     33          1           0       -2.993456    4.595398   -0.070663
     34          1           0       -1.686124    5.619774    0.501162
     35          1           0       -2.230149    1.971810   -0.950399
     36          1           0        0.743604    4.465916    0.691529
     37          1           0        1.939549    2.397777   -0.243251
     38          1           0        3.900893    0.719929    2.967163
     39          1           0        3.423764   -0.951665    3.364466
     40          1           0        5.039015   -0.364563    3.775047
     41          1           0        5.184494   -1.823179    1.760028
     42          1           0        5.658706   -0.174436    1.371128
     43          1           0        1.823520   -0.058083    1.365834
     44          1           0        4.960466   -1.434538   -1.114922
     45          1           0        2.889257   -1.193572   -2.593977
     46          8           0       -1.078668    0.012371   -2.973238
     47          1           0       -1.380319   -0.824812   -3.399315
     48          1           0       -1.799004    0.673036   -3.095050
     49         29           0        0.076799   -0.172025   -1.397411
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1945153      0.1690448      0.1220370
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2224.3457826445 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13219 LenP2D=   52097.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.63D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999981   -0.005581   -0.002502   -0.000905 Ang=  -0.71 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.57486950     A.U. after   18 cycles
            NFock= 18  Conv=0.94D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13219 LenP2D=   52097.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000083322    0.000145287   -0.000178678
      3        6           0.000597584    0.001185801    0.000225560
      4        6           0.000384102   -0.000616258   -0.001504512
      5        7           0.001478881   -0.000442101    0.000319522
      6        6           0.000100232   -0.002875254    0.000514322
      7        7          -0.003783796    0.003179381   -0.004368860
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000265934    0.000156056   -0.000320968
     10        6           0.001314549    0.000131649    0.000324844
     11        6          -0.000031362   -0.000681350   -0.002333464
     12        7           0.000750284    0.000177453   -0.000017798
     13        6          -0.001431226    0.002548871    0.000415992
     14        7          -0.001736900   -0.005125478   -0.003833662
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000154976    0.000103187    0.000359086
     17        6           0.000101765    0.000038680    0.000313711
     18        6           0.000287737   -0.000077355   -0.001492773
     19        7          -0.000193977   -0.000034662   -0.000184168
     20        6           0.001861462    0.000091998    0.000773620
     21        7          -0.005027118    0.000076515   -0.001033834
     22        1          -0.000168994    0.000035445    0.000134514
     23        1          -0.000137235   -0.000050987    0.000014654
     24        1          -0.000060645   -0.000000367   -0.000004255
     25        1           0.000140177   -0.000098691    0.000115829
     26        1           0.000070793   -0.000066094    0.000014757
     27        1          -0.000098832    0.001110920    0.000508811
     28        1           0.000138258   -0.000022498    0.000156419
     29        1          -0.000135315   -0.000098382    0.000026791
     30        1          -0.000140174    0.000127375   -0.000040802
     31        1          -0.000105728    0.000073833    0.000149306
     32        1          -0.000120498    0.000115371    0.000024879
     33        1           0.000167033    0.000115328   -0.000065739
     34        1           0.000063933   -0.000051368    0.000205074
     35        1           0.000012166   -0.000894577    0.001758451
     36        1           0.000105507    0.000200812    0.000162285
     37        1          -0.000113537    0.000049562   -0.000214030
     38        1           0.000110244   -0.000000498    0.000057973
     39        1           0.000071857    0.000013129    0.000026322
     40        1           0.000222260   -0.000062128   -0.000137925
     41        1           0.000016522   -0.000176771   -0.000072177
     42        1           0.000031819    0.000084783   -0.000181275
     43        1          -0.000028789   -0.000020345   -0.000010583
     44        1           0.000352142    0.000022544    0.000166273
     45        1          -0.000028192    0.000021726    0.000125168
     46        8          -0.025388057   -0.012769503   -0.001807212
     47        1           0.006234203    0.003710527   -0.002722064
     48        1           0.009766876    0.006354120   -0.002940997
     49       29           0.014183747    0.004996691    0.017502616
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.025388057 RMS     0.003408316

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011927060 RMS     0.001252353
 Search for a local minimum.
 Step number   2 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -9.99D-03 DEPred=-8.04D-03 R= 1.24D+00
 TightC=F SS=  1.41D+00  RLast= 3.86D-01 DXNew= 5.0454D-01 1.1574D+00
 Trust test= 1.24D+00 RLast= 3.86D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00717   0.00753
     Eigenvalues ---    0.00813   0.01370   0.01373   0.01402   0.01485
     Eigenvalues ---    0.01689   0.01801   0.01825   0.01833   0.01842
     Eigenvalues ---    0.01869   0.01897   0.01908   0.01922   0.01975
     Eigenvalues ---    0.02016   0.02123   0.02127   0.02136   0.02162
     Eigenvalues ---    0.02269   0.02274   0.02286   0.03277   0.03749
     Eigenvalues ---    0.03900   0.04024   0.04057   0.04757   0.04915
     Eigenvalues ---    0.05294   0.05309   0.05349   0.05358   0.05370
     Eigenvalues ---    0.05508   0.05557   0.05560   0.05570   0.07846
     Eigenvalues ---    0.08980   0.09356   0.09377   0.09500   0.10800
     Eigenvalues ---    0.12683   0.12839   0.12845   0.12978   0.13228
     Eigenvalues ---    0.14246   0.15358   0.15993   0.15995   0.15998
     Eigenvalues ---    0.15998   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16316   0.17490   0.18526   0.21637   0.22131
     Eigenvalues ---    0.22622   0.22697   0.22769   0.22862   0.23364
     Eigenvalues ---    0.23437   0.23579   0.24524   0.24667   0.24988
     Eigenvalues ---    0.25103   0.27152   0.27281   0.28286   0.31734
     Eigenvalues ---    0.31781   0.31949   0.33688   0.33693   0.33780
     Eigenvalues ---    0.33787   0.33911   0.33942   0.34021   0.34024
     Eigenvalues ---    0.34089   0.34091   0.34115   0.34149   0.34205
     Eigenvalues ---    0.34241   0.34361   0.36040   0.36161   0.36285
     Eigenvalues ---    0.36338   0.36346   0.36351   0.39433   0.39929
     Eigenvalues ---    0.40268   0.42695   0.42792   0.43039   0.45312
     Eigenvalues ---    0.45414   0.45507   0.45539   0.45552   0.45898
     Eigenvalues ---    0.47328   0.49377   0.49496   0.49611   0.51828
     Eigenvalues ---    0.54243   0.54474   0.549021000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-5.78865518D-03 EMin= 2.29998079D-03
 Quartic linear search produced a step of  1.01724.
 Iteration  1 RMS(Cart)=  0.10974298 RMS(Int)=  0.00469635
 Iteration  2 RMS(Cart)=  0.00742051 RMS(Int)=  0.00181247
 Iteration  3 RMS(Cart)=  0.00004800 RMS(Int)=  0.00181209
 New curvilinear step failed, DQL= 4.84D-05 SP=-1.11D-03.
 ITry= 1 IFail=1 DXMaxC= 3.93D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10511355 RMS(Int)=  0.00416730
 Iteration  2 RMS(Cart)=  0.00635034 RMS(Int)=  0.00167505
 Iteration  3 RMS(Cart)=  0.00003365 RMS(Int)=  0.00167484
 New curvilinear step failed, DQL= 4.46D-05 SP=-6.65D-04.
 ITry= 2 IFail=1 DXMaxC= 3.75D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10056105 RMS(Int)=  0.00368828
 Iteration  2 RMS(Cart)=  0.00538941 RMS(Int)=  0.00154439
 Iteration  3 RMS(Cart)=  0.00002253 RMS(Int)=  0.00154427
 New curvilinear step failed, DQL= 3.94D-05 SP=-3.13D-04.
 ITry= 3 IFail=1 DXMaxC= 3.62D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09609931 RMS(Int)=  0.00327317
 Iteration  2 RMS(Cart)=  0.00458762 RMS(Int)=  0.00142049
 Iteration  3 RMS(Cart)=  0.00001518 RMS(Int)=  0.00142043
 New curvilinear step failed, DQL= 3.30D-05 SP=-1.21D-04.
 ITry= 4 IFail=1 DXMaxC= 3.50D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09157049 RMS(Int)=  0.00292460
 Iteration  2 RMS(Cart)=  0.00400868 RMS(Int)=  0.00130336
 Iteration  3 RMS(Cart)=  0.00001181 RMS(Int)=  0.00130332
 New curvilinear step failed, DQL= 2.68D-05 SP=-1.86D-04.
 ITry= 5 IFail=1 DXMaxC= 3.38D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08676473 RMS(Int)=  0.00259032
 Iteration  2 RMS(Cart)=  0.00352796 RMS(Int)=  0.00119302
 Iteration  3 RMS(Cart)=  0.00000917 RMS(Int)=  0.00119299
 New curvilinear step failed, DQL= 2.34D-05 SP=-1.96D-04.
 ITry= 6 IFail=1 DXMaxC= 3.27D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08211307 RMS(Int)=  0.00228280
 Iteration  2 RMS(Cart)=  0.00309136 RMS(Int)=  0.00108946
 Iteration  3 RMS(Cart)=  0.00000704 RMS(Int)=  0.00108944
 New curvilinear step failed, DQL= 2.02D-05 SP=-1.49D-04.
 ITry= 7 IFail=1 DXMaxC= 3.21D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07764311 RMS(Int)=  0.00200197
 Iteration  2 RMS(Cart)=  0.00269944 RMS(Int)=  0.00099270
 Iteration  3 RMS(Cart)=  0.00000532 RMS(Int)=  0.00099269
 New curvilinear step failed, DQL= 1.74D-05 SP=-1.38D-04.
 ITry= 8 IFail=1 DXMaxC= 3.15D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07338809 RMS(Int)=  0.00174768
 Iteration  2 RMS(Cart)=  0.00235214 RMS(Int)=  0.00090276
 Iteration  3 RMS(Cart)=  0.00000398 RMS(Int)=  0.00090275
 New curvilinear step failed, DQL= 1.46D-05 SP=-1.19D-04.
 ITry= 9 IFail=1 DXMaxC= 3.09D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06938760 RMS(Int)=  0.00151969
 Iteration  2 RMS(Cart)=  0.00204920 RMS(Int)=  0.00081964
 Iteration  3 RMS(Cart)=  0.00000293 RMS(Int)=  0.00081963
 Iteration  4 RMS(Cart)=  0.00000084 RMS(Int)=  0.00081964
 ITry=10 IFail=0 DXMaxC= 3.03D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20993  -0.00037   0.00000   0.00000   0.00000  -5.20993
    Y1       -5.52921   0.00005   0.00000   0.00000   0.00000  -5.52921
    Z1        5.76084   0.00018   0.00000   0.00000   0.00000   5.76084
    X8       -3.00085  -0.00055   0.00000   0.00000   0.00000  -3.00085
    Y8        7.49966   0.00064   0.00000   0.00000   0.00000   7.49966
    Z8        5.36565   0.00009   0.00000   0.00000   0.00000   5.36565
   X15       10.88575   0.00072   0.00000   0.00000   0.00000  10.88575
   Y15        0.42122   0.00001   0.00000   0.00000   0.00000   0.42122
   Z15        4.21897   0.00066   0.00000   0.00000   0.00000   4.21897
    R1        2.93968  -0.00006  -0.00014  -0.00046   0.00004   2.93972
    R2        2.06877   0.00018  -0.00313   0.00333  -0.00268   2.06609
    R3        2.07178  -0.00002   0.00429  -0.00333   0.00372   2.07550
    R4        2.07344  -0.00005  -0.00140   0.00075  -0.00133   2.07211
    R5        2.84064  -0.00023  -0.00044  -0.00094  -0.00065   2.83999
    R6        2.07078  -0.00018   0.00089  -0.00166   0.00072   2.07150
    R7        2.07485   0.00008  -0.00228   0.00211  -0.00206   2.07279
    R8        2.61659   0.00071  -0.00088   0.00372  -0.00070   2.61588
    R9        2.64929   0.00041  -0.00527   0.00571  -0.00460   2.64469
   R10        2.66561  -0.00126   0.00959  -0.01237   0.00818   2.67379
   R11        2.03558   0.00022  -0.00518   0.00494  -0.00469   2.03089
   R12        2.58267  -0.00155  -0.00697  -0.00083  -0.00698   2.57569
   R13        1.91753   0.00017   0.00397  -0.00219   0.00376   1.92129
   R14        2.54146   0.00218   0.00098   0.00665   0.00160   2.54306
   R15        2.03570  -0.00013   0.00013  -0.00080   0.00005   2.03575
   R16        3.81460  -0.00288  -0.02752  -0.02054  -0.02979   3.78481
   R17        2.93736   0.00010   0.00010   0.00063   0.00030   2.93766
   R18        2.07207  -0.00009   0.00028  -0.00079  -0.00004   2.07202
   R19        2.06882   0.00018  -0.00290   0.00315  -0.00255   2.06628
   R20        2.07335  -0.00008  -0.00094   0.00029  -0.00077   2.07257
   R21        2.84014  -0.00023  -0.00122   0.00099  -0.00115   2.83899
   R22        2.07112  -0.00014   0.00032  -0.00101   0.00022   2.07134
   R23        2.07514  -0.00006  -0.00184   0.00101  -0.00174   2.07340
   R24        2.61528   0.00110  -0.00216   0.00619  -0.00173   2.61355
   R25        2.65106  -0.00050  -0.00202  -0.00043  -0.00191   2.64915
   R26        2.66149  -0.00096   0.00940  -0.01029   0.00828   2.66978
   R27        2.03764   0.00019   0.00129   0.00005   0.00130   2.03893
   R28        2.58535  -0.00112  -0.00705   0.00126  -0.00685   2.57851
   R29        1.91716   0.00027   0.00377  -0.00161   0.00361   1.92077
   R30        2.53971   0.00144   0.00273   0.00292   0.00293   2.54264
   R31        2.03547  -0.00007   0.00003  -0.00039  -0.00001   2.03546
   R32        3.84064  -0.00465  -0.05444  -0.02843  -0.05746   3.78318
   R33        2.91781  -0.00063   0.00210  -0.00642   0.00139   2.91920
   R34        2.07342  -0.00005   0.00053  -0.00061   0.00054   2.07397
   R35        2.07353  -0.00004   0.00058  -0.00062   0.00057   2.07410
   R36        2.06737   0.00011  -0.00201   0.00207  -0.00190   2.06547
   R37        2.84615  -0.00044   0.00378  -0.00446   0.00342   2.84957
   R38        2.07768   0.00016  -0.00094   0.00162  -0.00078   2.07690
   R39        2.07768   0.00015  -0.00091   0.00151  -0.00076   2.07693
   R40        2.62235   0.00010   0.00277  -0.00025   0.00294   2.62528
   R41        2.65448  -0.00078   0.00212  -0.00557   0.00153   2.65602
   R42        2.66058  -0.00059   0.00945  -0.00809   0.00876   2.66934
   R43        2.03543   0.00000   0.00006  -0.00006   0.00006   2.03549
   R44        2.58021  -0.00036  -0.01154   0.00627  -0.01100   2.56920
   R45        1.91833   0.00020   0.00343  -0.00166   0.00326   1.92160
   R46        2.54450   0.00106   0.00945  -0.00321   0.00910   2.55360
   R47        2.03881  -0.00012   0.00050  -0.00099   0.00040   2.03922
   R48        3.76519  -0.00299  -0.05806   0.00339  -0.05760   3.70759
   R49        1.86443  -0.00400   0.00778  -0.02084   0.00569   1.87013
   R50        1.86136  -0.00449  -0.02886   0.00292  -0.02857   1.83279
   R51        3.70903   0.01193   0.15444   0.00560   0.15500   3.86403
    A1        1.91469   0.00014  -0.00696   0.00634  -0.00645   1.90824
    A2        1.93922   0.00000   0.00648  -0.00483   0.00603   1.94525
    A3        1.94998   0.00004   0.00383  -0.00194   0.00353   1.95351
    A4        1.88747  -0.00013  -0.00253  -0.00055  -0.00249   1.88498
    A5        1.87987  -0.00007  -0.00187   0.00082  -0.00186   1.87801
    A6        1.89056   0.00001   0.00074   0.00029   0.00086   1.89142
    A7        1.95950   0.00003  -0.00523   0.00496  -0.00516   1.95435
    A8        1.90905  -0.00001   0.00181  -0.00037   0.00180   1.91085
    A9        1.91604   0.00003   0.00152  -0.00177   0.00154   1.91758
   A10        1.89534   0.00005   0.00916  -0.00501   0.00878   1.90412
   A11        1.92312  -0.00009  -0.00429   0.00072  -0.00413   1.91899
   A12        1.85783  -0.00002  -0.00267   0.00123  -0.00258   1.85525
   A13        2.29454  -0.00013   0.00749  -0.00574   0.00663   2.30116
   A14        2.16121  -0.00095   0.00269  -0.00934   0.00197   2.16318
   A15        1.82361   0.00109  -0.01059   0.01630  -0.00890   1.81471
   A16        1.91469  -0.00074   0.00617  -0.01093   0.00491   1.91960
   A17        2.21930   0.00065  -0.01795   0.01985  -0.01607   2.20324
   A18        2.14912   0.00010   0.01214  -0.00849   0.01117   2.16030
   A19        1.91632  -0.00089   0.01409  -0.01812   0.01225   1.92857
   A20        2.18064   0.00054  -0.00756   0.01058  -0.00649   2.17414
   A21        2.18605   0.00036  -0.00650   0.00763  -0.00573   2.18032
   A22        1.90690   0.00056  -0.00407   0.00736  -0.00350   1.90340
   A23        2.17419  -0.00037   0.00273  -0.00527   0.00227   2.17646
   A24        2.20198  -0.00019   0.00124  -0.00198   0.00110   2.20308
   A25        1.86323  -0.00002  -0.00538   0.00512  -0.00474   1.85849
   A26        2.14309  -0.00007   0.01246  -0.00624   0.01137   2.15447
   A27        2.22105   0.00017  -0.00822   0.00960  -0.00700   2.21405
   A28        1.93853  -0.00006   0.00653  -0.00513   0.00609   1.94462
   A29        1.91620   0.00007  -0.00761   0.00554  -0.00711   1.90909
   A30        1.94936   0.00007   0.00260  -0.00064   0.00238   1.95173
   A31        1.88730  -0.00007  -0.00179  -0.00043  -0.00167   1.88563
   A32        1.88900   0.00008   0.00229   0.00083   0.00238   1.89138
   A33        1.88144  -0.00010  -0.00224  -0.00009  -0.00237   1.87908
   A34        1.96145  -0.00070  -0.00789   0.00424  -0.00761   1.95384
   A35        1.90671   0.00020  -0.00033   0.00008  -0.00044   1.90627
   A36        1.91817   0.00016   0.00480  -0.00333   0.00466   1.92283
   A37        1.89677   0.00019   0.00626  -0.00485   0.00582   1.90259
   A38        1.92109   0.00027  -0.00202   0.00287  -0.00169   1.91940
   A39        1.85650  -0.00008  -0.00038   0.00077  -0.00032   1.85618
   A40        2.29317  -0.00046  -0.00013  -0.00396  -0.00124   2.29193
   A41        2.16312  -0.00042   0.00663  -0.00703   0.00621   2.16932
   A42        1.82379   0.00088  -0.00770   0.01129  -0.00640   1.81738
   A43        1.91415  -0.00045   0.00061  -0.00217   0.00015   1.91430
   A44        2.22384   0.00005  -0.01483   0.01012  -0.01476   2.20908
   A45        2.14518   0.00041   0.01549  -0.00774   0.01367   2.15884
   A46        1.91557  -0.00088   0.01499  -0.01860   0.01312   1.92869
   A47        2.18084   0.00041  -0.00742   0.00896  -0.00657   2.17428
   A48        2.18651   0.00048  -0.00730   0.00960  -0.00638   2.18013
   A49        1.90433   0.00102  -0.00967   0.01543  -0.00832   1.89601
   A50        2.17361  -0.00044   0.00492  -0.00697   0.00432   2.17793
   A51        2.20514  -0.00058   0.00477  -0.00850   0.00401   2.20915
   A52        1.86686  -0.00056   0.00187  -0.00611   0.00151   1.86837
   A53        2.12394  -0.00115  -0.00473  -0.00688  -0.00634   2.11760
   A54        2.27421   0.00169   0.00069   0.01493   0.00268   2.27689
   A55        1.94604   0.00014   0.00276   0.00020   0.00274   1.94879
   A56        1.94678   0.00011   0.00305  -0.00039   0.00299   1.94977
   A57        1.91831  -0.00041  -0.00367  -0.00325  -0.00391   1.91439
   A58        1.89712  -0.00001   0.00338  -0.00062   0.00319   1.90031
   A59        1.87688   0.00008  -0.00293   0.00195  -0.00272   1.87416
   A60        1.87602   0.00010  -0.00293   0.00228  -0.00267   1.87335
   A61        1.97661  -0.00033   0.01808  -0.01249   0.01709   1.99369
   A62        1.90857   0.00019  -0.00086   0.00165  -0.00076   1.90781
   A63        1.90801   0.00014  -0.00137   0.00263  -0.00115   1.90686
   A64        1.90661   0.00003  -0.00739   0.00347  -0.00719   1.89942
   A65        1.90552   0.00003  -0.00725   0.00355  -0.00704   1.89848
   A66        1.85455  -0.00004  -0.00242   0.00211  -0.00225   1.85230
   A67        2.30341   0.00040   0.00792   0.00178   0.00836   2.31177
   A68        2.14988  -0.00046  -0.00898  -0.00058  -0.00933   2.14055
   A69        1.82989   0.00006   0.00107  -0.00120   0.00096   1.83086
   A70        1.90333   0.00073  -0.01042   0.01291  -0.00919   1.89414
   A71        2.24582  -0.00034  -0.00012  -0.00220  -0.00031   2.24550
   A72        2.13399  -0.00040   0.01053  -0.01068   0.00949   2.14348
   A73        1.91437  -0.00032   0.01090  -0.01101   0.00986   1.92423
   A74        2.18696  -0.00016  -0.00448   0.00102  -0.00441   2.18255
   A75        2.18185   0.00048  -0.00642   0.00999  -0.00545   2.17640
   A76        1.90183   0.00076  -0.01037   0.01525  -0.00879   1.89303
   A77        2.16943  -0.00032  -0.00175  -0.00192  -0.00197   2.16746
   A78        2.21192  -0.00043   0.01212  -0.01333   0.01076   2.22269
   A79        1.87535  -0.00122   0.00882  -0.01593   0.00715   1.88250
   A80        2.22965   0.00006  -0.00072   0.00720   0.00044   2.23009
   A81        2.17818   0.00116  -0.00809   0.00872  -0.00759   2.17059
   A82        1.86726   0.00438   0.10322   0.02087   0.09740   1.96467
   A83        2.03420   0.00153   0.01477   0.04251   0.01178   2.04599
   A84        2.20536  -0.00256  -0.01458   0.01281  -0.02042   2.18495
   A85        2.19468   0.00221   0.02050   0.03514   0.02289   2.21758
   A86        1.72365   0.00075   0.00332   0.01671   0.00420   1.72785
   A87        1.70724  -0.00067  -0.00354  -0.01926  -0.00538   1.70186
   A88        1.71267   0.00111   0.01628   0.02347   0.01860   1.73127
   A89        1.68584  -0.00071  -0.00743  -0.01560  -0.00871   1.67713
   A90        2.53483  -0.00191  -0.02179  -0.02787  -0.02480   2.51003
    D1        3.12574   0.00003   0.00752  -0.00055   0.00750   3.13324
    D2        1.02051  -0.00004  -0.00188   0.00279  -0.00144   1.01907
    D3       -1.01196  -0.00004  -0.00056   0.00253  -0.00024  -1.01220
    D4        1.03962   0.00010   0.01106  -0.00093   0.01099   1.05061
    D5       -1.06561   0.00003   0.00167   0.00241   0.00205  -1.06356
    D6       -3.09808   0.00003   0.00298   0.00216   0.00325  -3.09483
    D7       -1.07399   0.00006   0.00303   0.00342   0.00317  -1.07082
    D8        3.10397  -0.00002  -0.00636   0.00676  -0.00578   3.09819
    D9        1.07150  -0.00001  -0.00505   0.00651  -0.00458   1.06692
   D10       -1.63169  -0.00004   0.00122  -0.00437   0.00100  -1.63069
   D11        1.40069   0.00011  -0.00535   0.01385  -0.00380   1.39689
   D12        0.48144   0.00000   0.00640  -0.00507   0.00593   0.48736
   D13       -2.76937   0.00015  -0.00017   0.01315   0.00112  -2.76825
   D14        2.51000  -0.00004   0.00609  -0.00608   0.00556   2.51556
   D15       -0.74080   0.00011  -0.00048   0.01214   0.00076  -0.74005
   D16        3.04114  -0.00027   0.00598  -0.01478   0.00430   3.04544
   D17       -0.11286   0.00049   0.02484   0.02462   0.02694  -0.08592
   D18       -0.00680  -0.00032   0.01120  -0.02940   0.00807   0.00127
   D19        3.12239   0.00044   0.03006   0.01000   0.03071  -3.13009
   D20       -3.05345   0.00009   0.00003   0.00277   0.00039  -3.05306
   D21        0.10755  -0.00001  -0.00109  -0.00242  -0.00133   0.10621
   D22        0.00369   0.00017  -0.00430   0.01605  -0.00260   0.00109
   D23       -3.11850   0.00008  -0.00542   0.01086  -0.00432  -3.12283
   D24        0.00755   0.00035  -0.01415   0.03248  -0.01072  -0.00317
   D25       -2.80398   0.00008  -0.00868   0.00604  -0.00769  -2.81167
   D26       -3.12224  -0.00038  -0.03147  -0.00526  -0.03246   3.12849
   D27        0.34942  -0.00065  -0.02599  -0.03170  -0.02943   0.31999
   D28        0.00091   0.00004  -0.00448   0.00378  -0.00406  -0.00316
   D29       -3.12574  -0.00005   0.00420  -0.00386   0.00362  -3.12212
   D30        3.12303   0.00014  -0.00337   0.00903  -0.00234   3.12068
   D31       -0.00362   0.00005   0.00531   0.00139   0.00534   0.00172
   D32       -0.00508  -0.00024   0.01132  -0.02184   0.00887   0.00379
   D33        2.78713  -0.00001   0.01063   0.00215   0.01029   2.79742
   D34        3.12127  -0.00015   0.00247  -0.01408   0.00105   3.12232
   D35       -0.36971   0.00007   0.00178   0.00991   0.00247  -0.36724
   D36        1.19983  -0.00216  -0.06216  -0.07314  -0.06994   1.12989
   D37        3.06189   0.00070  -0.03150  -0.01634  -0.03304   3.02885
   D38       -0.61496  -0.00144  -0.05665  -0.04960  -0.06181  -0.67677
   D39       -1.54122  -0.00243  -0.05735  -0.10338  -0.06785  -1.60907
   D40        0.32084   0.00043  -0.02668  -0.04658  -0.03095   0.28989
   D41        2.92718  -0.00172  -0.05183  -0.07984  -0.05972   2.86745
   D42       -1.04339  -0.00005  -0.00685   0.00231  -0.00653  -1.04992
   D43        1.06330  -0.00013  -0.00430  -0.00100  -0.00443   1.05886
   D44        3.09403  -0.00002  -0.00223  -0.00193  -0.00241   3.09162
   D45       -3.12984   0.00003  -0.00386   0.00250  -0.00368  -3.13352
   D46       -1.02316  -0.00005  -0.00131  -0.00081  -0.00158  -1.02474
   D47        1.00758   0.00005   0.00076  -0.00173   0.00043   1.00801
   D48        1.06732   0.00006   0.00232  -0.00064   0.00245   1.06977
   D49       -3.10918  -0.00002   0.00487  -0.00395   0.00455  -3.10464
   D50       -1.07845   0.00009   0.00694  -0.00487   0.00656  -1.07188
   D51        1.56095  -0.00025  -0.01864  -0.02114  -0.02102   1.53992
   D52       -1.48220  -0.00009   0.00286  -0.02642  -0.00012  -1.48232
   D53       -0.55145  -0.00018  -0.01747  -0.02064  -0.01954  -0.57099
   D54        2.68859  -0.00002   0.00403  -0.02592   0.00137   2.68995
   D55       -2.57812  -0.00034  -0.01948  -0.02038  -0.02154  -2.59966
   D56        0.66193  -0.00018   0.00202  -0.02566  -0.00064   0.66129
   D57       -3.04796   0.00050   0.01315   0.00846   0.01381  -3.03415
   D58        0.09949  -0.00068  -0.03563  -0.03213  -0.03812   0.06137
   D59        0.00931   0.00033  -0.00482   0.01233  -0.00348   0.00583
   D60       -3.12643  -0.00085  -0.05360  -0.02826  -0.05541   3.10135
   D61        3.06136  -0.00038  -0.01539  -0.00281  -0.01556   3.04580
   D62       -0.10381  -0.00017  -0.00539  -0.00411  -0.00575  -0.10956
   D63       -0.00400  -0.00021   0.00113  -0.00641   0.00055  -0.00345
   D64        3.11403   0.00000   0.01113  -0.00770   0.01036   3.12438
   D65       -0.01140  -0.00031   0.00674  -0.01385   0.00516  -0.00624
   D66        2.94608  -0.00019  -0.00432  -0.00237  -0.00480   2.94128
   D67        3.12465   0.00080   0.05180   0.02462   0.05517  -3.10337
   D68       -0.20106   0.00092   0.04075   0.03610   0.04521  -0.15585
   D69       -0.00301   0.00002   0.00310  -0.00209   0.00268  -0.00032
   D70        3.12364   0.00014   0.00428  -0.00511   0.00389   3.12752
   D71       -3.12094  -0.00019  -0.00694  -0.00078  -0.00716  -3.12810
   D72        0.00571  -0.00007  -0.00576  -0.00380  -0.00596  -0.00025
   D73        0.00867   0.00019  -0.00600   0.00965  -0.00474   0.00393
   D74       -2.92722   0.00050   0.00707   0.00031   0.00779  -2.91943
   D75       -3.11764   0.00006  -0.00720   0.01272  -0.00597  -3.12361
   D76        0.22965   0.00037   0.00588   0.00338   0.00656   0.23621
   D77       -0.91990   0.00239   0.06064   0.09295   0.07032  -0.84957
   D78       -2.78734  -0.00028   0.03672   0.03979   0.04042  -2.74692
   D79        0.90552   0.00167   0.05685   0.06720   0.06353   0.96905
   D80        1.99002   0.00216   0.04664   0.10407   0.05724   2.04726
   D81        0.12258  -0.00050   0.02273   0.05091   0.02734   0.14992
   D82       -2.46775   0.00144   0.04285   0.07832   0.05045  -2.41730
   D83       -1.05898  -0.00008  -0.00448  -0.00208  -0.00464  -1.06363
   D84        3.09356  -0.00003  -0.00667   0.00080  -0.00659   3.08697
   D85        1.06985  -0.00017  -0.00251  -0.00413  -0.00282   1.06703
   D86        1.06561   0.00008   0.00393  -0.00301   0.00357   1.06918
   D87       -1.06503   0.00013   0.00174  -0.00012   0.00162  -1.06341
   D88       -3.08874  -0.00001   0.00590  -0.00505   0.00539  -3.08335
   D89       -3.13858   0.00001  -0.00019  -0.00252  -0.00043  -3.13902
   D90        1.01396   0.00006  -0.00237   0.00037  -0.00238   1.01158
   D91       -1.00975  -0.00009   0.00178  -0.00457   0.00139  -1.00836
   D92       -0.02418  -0.00005  -0.00165  -0.00041  -0.00168  -0.02586
   D93        3.11303  -0.00010  -0.00155  -0.00102  -0.00163   3.11141
   D94        2.10755  -0.00001   0.00423  -0.00429   0.00376   2.11131
   D95       -1.03841  -0.00005   0.00434  -0.00490   0.00381  -1.03460
   D96       -2.15442  -0.00003  -0.00695   0.00213  -0.00669  -2.16111
   D97        0.98280  -0.00007  -0.00684   0.00152  -0.00664   0.97616
   D98        3.13578  -0.00007  -0.00168   0.00395  -0.00125   3.13452
   D99        0.00450  -0.00002   0.00003  -0.00043  -0.00001   0.00449
   D100      -0.00203  -0.00003  -0.00175   0.00448  -0.00127  -0.00330
   D101      -3.13331   0.00002  -0.00003   0.00010  -0.00003  -3.13334
   D102      -3.13794   0.00008   0.00039  -0.00085   0.00029  -3.13765
   D103       0.00063   0.00002  -0.00016  -0.00116  -0.00028   0.00035
   D104       0.00028   0.00005   0.00049  -0.00131   0.00035   0.00064
   D105       3.13886  -0.00001  -0.00006  -0.00162  -0.00022   3.13864
   D106       0.00308   0.00000   0.00241  -0.00616   0.00178   0.00486
   D107      -3.13617   0.00014   0.00192  -0.00005   0.00188  -3.13429
   D108       3.13515  -0.00005   0.00077  -0.00207   0.00057   3.13572
   D109      -0.00411   0.00009   0.00028   0.00404   0.00067  -0.00344
   D110       0.00164  -0.00006   0.00100  -0.00250   0.00075   0.00239
   D111       3.13969  -0.00006  -0.00020  -0.00019  -0.00021   3.13948
   D112      -3.13694   0.00001   0.00155  -0.00218   0.00132  -3.13562
   D113       0.00110   0.00001   0.00035   0.00013   0.00036   0.00146
   D114      -0.00287   0.00004  -0.00206   0.00526  -0.00154  -0.00441
   D115       3.13648  -0.00010  -0.00158  -0.00063  -0.00163   3.13485
   D116      -3.14080   0.00004  -0.00080   0.00285  -0.00051  -3.14131
   D117      -0.00146  -0.00010  -0.00031  -0.00304  -0.00060  -0.00205
   D118      -1.26163  -0.00180  -0.01757  -0.03583  -0.02080  -1.28243
   D119       0.97674   0.00110   0.00975   0.01360   0.01095   0.98769
   D120       2.96904   0.00002   0.00480  -0.00029   0.00466   2.97370
   D121       1.88267  -0.00163  -0.01817  -0.02869  -0.02070   1.86197
   D122      -2.16213   0.00127   0.00915   0.02074   0.01105  -2.15109
   D123      -0.16984   0.00019   0.00420   0.00685   0.00475  -0.16508
   D124      -0.68973  -0.00182  -0.07326  -0.02315  -0.07702  -0.76675
   D125      -2.91591  -0.00376  -0.09175  -0.05077  -0.09723  -3.01314
   D126       1.36733  -0.00322  -0.09360  -0.04843  -0.09942   1.26791
   D127       1.76522   0.00574   0.12590   0.11743   0.13809   1.90331
   D128      -0.46096   0.00380   0.10742   0.08981   0.11788  -0.34308
   D129      -2.46090   0.00434   0.10557   0.09215   0.11569  -2.34521
         Item               Value     Threshold  Converged?
 Maximum Force            0.011927     0.000450     NO 
 RMS     Force            0.001270     0.000300     NO 
 Maximum Displacement     0.302897     0.001800     NO 
 RMS     Displacement     0.068905     0.001200     NO 
 Predicted change in Energy=-2.931541D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756976   -2.925931    3.048505
      2          6           0       -2.427455   -3.675655    1.725885
      3          6           0       -1.260838   -3.059786    1.005958
      4          6           0       -1.192184   -2.103674    0.007294
      5          7           0        0.077117   -3.290670    1.345369
      6          6           0        0.902360   -2.512120    0.589995
      7          7           0        0.158287   -1.768378   -0.249163
      8          6           0       -1.587983    3.968648    2.839381
      9          6           0       -1.577574    4.328697    1.327146
     10          6           0       -0.613471    3.475049    0.553337
     11          6           0       -0.771690    2.245920   -0.060650
     12          7           0        0.755015    3.749430    0.422202
     13          6           0        1.385650    2.732696   -0.233827
     14          7           0        0.475988    1.790423   -0.542087
     15          6           0        5.760491    0.222902    2.232582
     16          6           0        6.007642   -0.186556    0.763710
     17          6           0        4.757979   -0.259582   -0.077041
     18          6           0        3.415945   -0.054992    0.218044
     19          7           0        4.782400   -0.580001   -1.445315
     20          6           0        3.521492   -0.569484   -1.953658
     21          7           0        2.662613   -0.248084   -0.961155
     22          1           0       -3.614416   -3.402814    3.530943
     23          1           0       -3.014276   -1.874774    2.861046
     24          1           0       -1.919571   -2.955896    3.755748
     25          1           0       -3.304166   -3.659124    1.068057
     26          1           0       -2.221312   -4.731986    1.937547
     27          1           0       -2.025807   -1.659316   -0.505150
     28          1           0        0.387480   -3.958618    2.046230
     29          1           0        1.977880   -2.519315    0.650946
     30          1           0       -1.882088    2.924707    3.000412
     31          1           0       -2.307280    4.607149    3.359485
     32          1           0       -0.606646    4.126687    3.302933
     33          1           0       -2.584650    4.191761    0.916659
     34          1           0       -1.330674    5.389230    1.192438
     35          1           0       -1.685765    1.677563   -0.135390
     36          1           0        1.208694    4.594552    0.758458
     37          1           0        2.436477    2.711801   -0.469431
     38          1           0        5.309247    1.220754    2.304464
     39          1           0        5.114882   -0.497070    2.751696
     40          1           0        6.711222    0.254936    2.770855
     41          1           0        6.509772   -1.163863    0.738428
     42          1           0        6.704158    0.526629    0.300926
     43          1           0        2.967717    0.216290    1.159168
     44          1           0        5.621079   -0.787116   -1.981725
     45          1           0        3.281299   -0.782422   -2.983918
     46          8           0       -0.782608   -0.041111   -2.571683
     47          1           0       -1.012913   -0.892930   -3.019710
     48          1           0       -1.516079    0.593410   -2.578902
     49         29           0        0.720001   -0.089488   -1.185731
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.555633   0.000000
     3  C    2.535418   1.502859   0.000000
     4  C    3.517619   2.636394   1.384267   0.000000
     5  N    3.326528   2.562399   1.399511   2.193293   0.000000
     6  C    4.427895   3.705635   2.269887   2.212122   1.362995
     7  N    4.551186   3.771549   2.292810   1.414908   2.206013
     8  C    6.996106   7.770454   7.270994   6.711964   7.596205
     9  C    7.548755   8.059215   7.402241   6.577684   7.796992
    10  C    7.196736   7.469804   6.582402   5.635176   6.846837
    11  C    6.352657   6.402993   5.433915   4.370400   5.775049
    12  N    7.986989   8.182884   7.125297   6.182440   7.132657
    13  C    7.743068   7.710201   6.487974   5.485785   6.362944
    14  N    6.751918   6.591789   5.379362   4.271839   5.434988
    15  C    9.117463   9.082838   7.847274   7.661890   6.740406
    16  C    9.462716   9.178805   7.819523   7.488992   6.719001
    17  C    8.564636   8.157852   6.726082   6.229946   5.755102
    18  C    7.372839   7.037621   5.614436   5.047412   4.784166
    19  N    9.085152   8.462954   6.977019   6.334612   6.105352
    20  C    8.366220   7.653581   6.150740   5.330836   5.491097
    21  N    7.253977   6.699046   5.212357   4.386407   4.611092
    22  H    1.093328   2.177510   3.468796   4.468901   4.291472
    23  H    1.098306   2.208194   2.814276   3.393569   3.722734
    24  H    1.096512   2.212768   2.829500   3.912325   3.147819
    25  H    2.181551   1.096191   2.130318   2.829330   3.412585
    26  H    2.187006   1.096873   2.141639   3.419504   2.776840
    27  H    3.842835   3.033885   2.197712   1.074699   3.241608
    28  H    3.458121   2.847201   2.146396   3.177014   1.016703
    29  H    5.322827   4.679701   3.302641   3.261343   2.165667
    30  H    5.915886   6.744377   6.338608   5.892311   6.723731
    31  H    7.552895   8.443218   8.088017   7.583915   8.492205
    32  H    7.377538   8.165718   7.572942   7.072586   7.701738
    33  H    7.432093   7.910486   7.371933   6.511406   7.953337
    34  H    8.638358   9.146564   8.451363   7.587315   8.794653
    35  H    5.698845   5.715889   4.891392   3.815983   5.475740
    36  H    8.805028   9.085913   8.046660   7.155046   7.987593
    37  H    8.433970   8.323271   7.011286   6.048409   6.699980
    38  H    9.100140   9.174211   7.948281   7.654895   6.974811
    39  H    8.243397   8.248790   7.089775   7.063427   5.929673
    40  H    9.992085  10.002846   8.812263   8.698513   7.656022
    41  H    9.711538   9.335856   8.003030   7.793455   6.802260
    42  H   10.439465  10.152638   8.763596   8.328081   7.718828
    43  H    6.798180   6.676547   5.351338   4.900390   4.548517
    44  H   10.003477   9.320350   7.839136   7.218731   6.933459
    45  H    8.800314   7.946252   6.460380   5.541219   5.941449
    46  O    6.618673   5.863832   4.705382   3.327618   5.161595
    47  H    6.633105   5.680243   4.578508   3.265087   5.098160
    48  H    6.752280   6.130800   5.124667   3.750677   5.746673
    49  Cu   6.169565   5.589685   4.189259   3.022698   4.131262
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.345727   0.000000
     8  C    7.298075   6.745519   0.000000
     9  C    7.313702   6.532402   1.554542   0.000000
    10  C    6.176185   5.360330   2.533636   1.502328   0.000000
    11  C    5.085737   4.124922   3.470490   2.629332   1.383029
    12  N    6.265530   5.590440   3.373492   2.568160   1.401869
    13  C    5.331073   4.665438   4.451368   3.710061   2.273148
    14  N    4.469370   3.584941   4.520947   3.762178   2.285790
    15  C    5.812046   6.442744   8.270362   8.457220   7.350082
    16  C    5.612694   6.143535   8.903238   8.845364   7.569065
    17  C    4.514937   4.843888   8.164231   7.947533   6.572466
    18  C    3.534676   3.710298   6.935444   6.736622   5.367477
    19  N    4.788557   4.921935   8.923598   8.498890   7.039422
    20  C    4.135680   3.956488   8.347131   7.794634   6.304061
    21  N    3.260431   3.014942   7.091718   6.645482   5.185376
    22  H    5.462946   5.585147   7.676141   8.293474   8.073215
    23  H    4.572080   4.444083   6.015011   6.549810   6.301586
    24  H    4.264062   4.665512   6.992782   7.686376   7.301944
    25  H    4.386231   4.159155   8.016594   8.176401   7.642067
    26  H    4.062145   4.384879   8.770144   9.104008   8.476827
    27  H    3.240490   2.201747   6.561368   6.278098   5.429253
    28  H    2.116147   3.180960   8.208111   8.547404   7.647878
    29  H    1.077271   2.164492   7.719993   7.745565   6.531235
    30  H    6.566760   6.062005   1.096468   2.205388   2.810772
    31  H    8.285882   7.729728   1.093426   2.177248   3.467723
    32  H    7.328771   6.924903   1.096758   2.210711   2.825766
    33  H    7.563594   6.663790   2.177150   1.096108   2.128668
    34  H    8.232904   7.451615   2.190133   1.097195   2.141710
    35  H    4.977751   3.909984   3.756048   3.029724   2.203432
    36  H    7.115265   6.527291   3.541666   2.856112   2.148406
    37  H    5.546642   5.030971   5.359495   4.685579   3.306174
    38  H    6.024484   6.479839   7.443712   7.618581   6.574715
    39  H    5.145748   5.932049   8.054733   8.372953   7.309209
    40  H    6.793793   7.493681   9.092478   9.347939   8.302869
    41  H    5.769134   6.456171   9.814801   9.793874   8.502609
    42  H    6.555793   6.958311   9.330105   9.170384   7.893325
    43  H    3.468988   3.716880   6.136588   6.131866   4.879697
    44  H    5.644084   5.814357   9.890952   9.430842   7.966316
    45  H    4.628613   4.266638   8.955076   8.265437   6.768121
    46  O    4.352149   3.043491   6.782802   5.909996   4.707200
    47  H    4.395453   3.132739   7.635090   6.817580   5.657337
    48  H    5.053223   3.716077   6.383979   5.404938   4.350800
    49  Cu   3.009252   2.002836   6.164153   5.577971   4.184307
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.196479   0.000000
    13  C    2.218346   1.364486   0.000000
    14  N    1.412784   2.201231   1.345506   0.000000
    15  C    7.212552   6.385034   5.614399   6.171052   0.000000
    16  C    7.249542   6.572572   5.556970   6.017703   1.544773
    17  C    6.070836   5.687279   4.511198   4.770140   2.563626
    18  C    4.786247   4.647135   3.478145   3.553408   3.103624
    19  N    6.383655   6.200921   4.896894   4.997991   3.889504
    20  C    5.471873   5.652532   4.292322   4.103265   4.813065
    21  N    4.338825   4.640336   3.323354   3.018684   4.474218
    22  H    7.272470   8.939284   8.764624   7.764707  10.135109
    23  H    5.526809   7.196332   7.082822   6.098928   9.043879
    24  H    6.552970   7.951563   7.694237   6.836493   8.450334
    25  H    6.523569   8.472352   8.033967   6.824931   9.929464
    26  H    7.401713   9.115328   8.570094   7.481031   9.399315
    27  H    4.125683   6.152031   5.567892   4.261577   8.465480
    28  H    6.654240   7.885845   7.139235   6.305449   6.810953
    29  H    5.547430   6.391001   5.358841   4.717293   4.932491
    30  H    3.326234   3.779107   4.601660   4.404136   8.142378
    31  H    4.430661   4.329084   5.482992   5.559027   9.250971
    32  H    3.857228   3.208590   4.291983   4.627569   7.544907
    33  H    2.833417   3.404925   4.383580   4.154741   9.334071
    34  H    3.429736   2.762663   4.058303   4.384520   8.835014
    35  H    1.078957   3.249762   3.249089   2.202570   7.947959
    36  H    3.179454   1.016427   2.117180   3.176698   6.480989
    37  H    3.267489   2.167718   1.077119   2.167426   4.954246
    38  H    6.604736   5.538785   4.911568   5.638064   1.097496
    39  H    7.077077   6.516728   5.766446   6.131962   1.097566
    40  H    8.244720   7.294111   6.597660   7.225749   1.093002
    41  H    8.079904   7.573485   6.510382   6.839158   2.171874
    42  H    7.679519   6.767086   5.782665   6.410768   2.171187
    43  H    4.426118   4.233468   3.282631   3.403069   2.991964
    44  H    7.331939   7.073732   5.777809   5.931967   4.335891
    45  H    5.843208   6.206565   4.848973   4.522371   5.862503
    46  O    3.396456   5.069106   4.226218   3.009625   8.121749
    47  H    4.320487   6.043496   5.163276   3.944088   8.643533
    48  H    3.102660   4.911717   4.300692   3.090273   8.731330
    49  Cu   2.990833   4.162207   3.051874   2.001971   6.098278
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.507930   0.000000
    18  C    2.651782   1.389239   0.000000
    19  N    2.556522   1.405503   2.215761   0.000000
    20  C    3.702926   2.268619   2.234308   1.359564   0.000000
    21  N    3.764062   2.274280   1.412553   2.199563   1.351308
    22  H   10.515983   9.643363   8.462221  10.160607   9.435559
    23  H    9.415089   8.464582   7.186432   9.000519   8.222008
    24  H    8.914160   8.157821   7.028395   8.809787   8.239991
    25  H    9.942893   8.824189   7.672821   9.010582   8.078752
    26  H    9.473885   8.530618   7.523937   8.816729   8.089974
    27  H    8.265308   6.939905   5.719225   6.957047   5.835960
    28  H    6.889088   6.106750   5.268032   6.551431   6.107975
    29  H    4.657624   3.655859   2.885883   4.002571   3.601186
    30  H    8.771011   7.981284   6.685008   8.744304   8.121013
    31  H    9.942614   9.241897   8.022438  10.012801   9.434066
    32  H    8.294608   7.709914   6.571470   8.587233   8.168677
    33  H    9.644716   8.643847   7.384452   9.089668   8.257914
    34  H    9.226271   8.401925   7.288305   8.941987   8.303475
    35  H    7.966920   6.728875   5.399454   6.974930   5.955739
    36  H    6.774136   6.071087   5.175158   6.663631   6.274701
    37  H    4.761756   3.791102   3.014486   4.158324   3.761252
    38  H    2.200500   2.857772   3.092777   4.192985   4.953042
    39  H    2.201256   2.861037   3.082403   4.210976   4.968349
    40  H    2.172227   3.491475   4.179921   4.711004   5.759780
    41  H    1.099046   2.133423   3.327485   2.844897   4.065763
    42  H    1.099062   2.132745   3.340284   2.822613   4.051417
    43  H    3.091895   2.227039   1.077134   3.272688   3.257882
    44  H    2.836814   2.156630   3.199625   1.016865   2.111023
    45  H    4.672549   3.302102   3.286312   2.159068   1.079106
    46  O    7.566604   6.080220   5.040895   5.703370   4.380229
    47  H    8.006336   6.508734   5.549773   6.013510   4.669252
    48  H    8.269690   6.808135   5.706856   6.506363   5.207723
    49  Cu   5.636390   4.190870   3.039719   4.100131   2.944225
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.338606   0.000000
    23  H    7.034373   1.773086   0.000000
    24  H    7.111809   1.767137   1.779803   0.000000
    25  H    7.166264   2.495548   2.546125   3.104081   0.000000
    26  H    7.236060   2.499269   3.105688   2.559569   1.754885
    27  H    4.917397   4.674773   3.514935   4.455071   2.847527
    28  H    5.290430   4.304471   4.071643   3.041445   3.830767
    29  H    2.868139   6.352065   5.497418   5.002052   5.419701
    30  H    6.812849   6.581789   4.933183   5.929033   7.007363
    31  H    8.181751   8.117728   6.539389   7.583337   8.635722
    32  H    6.928860   8.111230   6.481472   7.217465   8.537572
    33  H    7.125460   8.097682   6.384987   7.719570   7.885240
    34  H    7.236270   9.379985   7.640977   8.749771   9.261903
    35  H    4.826840   6.555297   4.833494   6.055127   5.705062
    36  H    5.340605   9.742018   8.006655   8.705117   9.411956
    37  H    3.008961   9.487087   7.863807   8.303619   8.712493
    38  H    4.452687  10.124890   8.897928   8.473869   9.976613
    39  H    4.456554   9.233158   8.245801   7.519140   9.149513
    40  H    5.529210  10.980695   9.956360   9.261212  10.887028
    41  H    4.304401  10.738261   9.783578   9.130687  10.131554
    42  H    4.304314  11.504195  10.332905   9.921315  10.875458
    43  H    2.191917   7.877036   6.561492   6.378917   7.373171
    44  H    3.175633  11.069135   9.960160   9.720268   9.859493
    45  H    2.181711   9.841786   8.659740   8.786134   8.249986
    46  O    3.808699   7.520786   6.152821   7.058686   5.718040
    47  H    4.261803   7.481871   6.289099   7.140357   5.441646
    48  H    4.559242   7.596250   6.158697   7.272425   5.880612
    49  Cu   1.961970   7.211956   5.788650   6.293000   5.832304
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.930177   0.000000
    28  H    2.723179   4.197652   0.000000
    29  H    4.917771   4.255075   2.558864   0.000000
    30  H    7.737551   5.772598   7.310374   7.075078   0.000000
    31  H    9.447154   7.367714   9.075171   8.745586   1.772098
    32  H    9.107551   7.070597   8.242557   7.608032   1.778490
    33  H    8.989298   6.047226   8.748609   8.119472   2.537921
    34  H   10.187611   7.283338   9.542708   8.589810   3.105913
    35  H    6.757676   3.374479   6.389393   5.626224   3.380409
    36  H   10.006972   7.153290   8.688467   7.156138   4.167454
    37  H    9.104861   6.246593   7.417643   5.369370   5.543929
    38  H    9.606199   8.366107   7.149572   5.274490   7.423146
    39  H    8.509822   7.933933   5.901552   4.282920   7.792817
    40  H   10.264207   9.525347   7.633402   5.881752   9.001408
    41  H    9.507956   8.639912   6.855908   4.731062   9.605014
    42  H   10.487877   9.035508   7.941282   5.633648   9.314592
    43  H    7.212303   5.587766   4.987420   2.953236   5.852035
    44  H    9.613833   7.836828   7.326213   4.817091   9.741500
    45  H    8.372491   5.922720   6.615497   4.234139   8.730153
    46  O    6.663883   2.904254   6.167746   4.913973   6.407274
    47  H    6.385372   2.817147   6.084677   5.006365   7.181343
    48  H    7.018226   3.104037   6.762865   5.685836   6.057858
    49  Cu   6.321310   3.235276   5.052356   3.295406   5.777545
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768106   0.000000
    33  H    2.493367   3.100167   0.000000
    34  H    2.502299   2.563673   1.755689   0.000000
    35  H    4.602489   4.357151   2.869843   3.957991   0.000000
    36  H    4.373508   3.160492   3.817949   2.695968   4.205435
    37  H    6.384056   5.049082   5.415095   4.911402   4.263110
    38  H    8.401918   6.666271   8.547895   7.918418   7.422382
    39  H    9.028341   7.376914   9.199744   8.867074   7.701499
    40  H   10.031033   8.296068  10.264008   9.670805   8.998861
    41  H   10.858864   9.230927  10.555709  10.228477   8.718032
    42  H   10.354296   8.684487  10.004713   9.433886   8.479730
    43  H    7.207401   5.715155   6.833152   6.725815   5.046394
    44  H   10.976588   9.531926  10.026158   9.825957   7.929285
    45  H   10.025889   8.873553   8.623593   8.763648   6.231962
    46  O    7.688283   7.205040   5.773481   6.630051   3.115293
    47  H    8.521760   8.083157   6.619626   7.570251   3.921666
    48  H    7.211140   6.921495   5.129222   6.103874   2.678606
    49  Cu   7.202903   6.299542   5.802574   6.314848   3.164394
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.561233   0.000000
    38  H    5.530568   4.262689   0.000000
    39  H    6.719815   5.276965   1.785697   0.000000
    40  H    7.291078   5.899922   1.765179   1.764704   0.000000
    41  H    7.826951   5.750776   3.095178   2.538421   2.486832
    42  H    6.852551   4.856081   2.538060   3.095163   2.484837
    43  H    4.735389   3.026900   2.793460   2.766829   4.075887
    44  H    7.479310   4.967005   4.743437   4.769238   4.986110
    45  H    6.871165   4.387021   6.007684   6.028326   6.779225
    46  O    6.045204   4.728689   7.904418   7.957804   9.208031
    47  H    7.023002   5.603241   8.531366   8.427082   9.721651
    48  H    5.879753   4.955820   8.415813   8.577532   9.819519
    49  Cu   5.094990   3.362529   5.912646   5.914764   7.188041
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.756974   0.000000
    43  H    3.824657   3.846282   0.000000
    44  H    2.886337   2.847715   4.232300   0.000000
    45  H    4.942104   4.921359   4.273280   2.545385   0.000000
    46  O    8.086793   8.039023   5.296267   6.473931   4.151485
    47  H    8.413549   8.520268   5.876973   6.715539   4.295783
    48  H    8.860416   8.710349   5.849771   7.293936   5.007174
    49  Cu   6.195008   6.196764   3.262557   5.014066   3.205290
                   46         47         48         49
    46  O    0.000000
    47  H    0.989629   0.000000
    48  H    0.969870   1.629937   0.000000
    49  Cu   2.044759   2.648016   2.721641   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.512528   -2.450723    2.042677
      2          6           0       -4.010919   -3.261989    0.813763
      3          6           0       -2.655400   -2.804718    0.353267
      4          6           0       -2.267609   -1.884790   -0.605663
      5          7           0       -1.453887   -3.186124    0.961155
      6          6           0       -0.402916   -2.527452    0.396029
      7          7           0       -0.862860   -1.718188   -0.575837
      8          6           0       -2.500925    4.249624    2.108188
      9          6           0       -2.136034    4.574006    0.632304
     10          6           0       -1.143708    3.595534    0.071170
     11          6           0       -1.319544    2.381367   -0.567304
     12          7           0        0.245378    3.702158    0.227083
     13          6           0        0.869920    2.603989   -0.288471
     14          7           0       -0.063893    1.770495   -0.782099
     15          6           0        4.307281   -0.356589    3.019248
     16          6           0        4.800133   -0.823350    1.631604
     17          6           0        3.750817   -0.764676    0.550241
     18          6           0        2.411568   -0.395549    0.562169
     19          7           0        4.017434   -1.114411   -0.784689
     20          6           0        2.898877   -0.964480   -1.542820
     21          7           0        1.899386   -0.522285   -0.748141
     22          1           0       -5.502125   -2.811844    2.335349
     23          1           0       -4.596752   -1.380577    1.810362
     24          1           0       -3.848523   -2.565339    2.907719
     25          1           0       -4.724889   -3.154989   -0.011119
     26          1           0       -3.981980   -4.330669    1.059154
     27          1           0       -2.917949   -1.355180   -1.277637
     28          1           0       -1.377489   -3.871403    1.708311
     29          1           0        0.628101   -2.661409    0.678114
     30          1           0       -2.945856    3.251759    2.200611
     31          1           0       -3.229306    4.980039    2.470864
     32          1           0       -1.624264    4.299368    2.765356
     33          1           0       -3.046062    4.549391    0.021815
     34          1           0       -1.740356    5.594517    0.555937
     35          1           0       -2.260510    1.924477   -0.831844
     36          1           0        0.718882    4.494110    0.653379
     37          1           0        1.936341    2.453141   -0.301689
     38          1           0        3.974897    0.689193    3.000325
     39          1           0        3.486460   -0.983473    3.390624
     40          1           0        5.123609   -0.426709    3.742673
     41          1           0        5.174825   -1.853819    1.706729
     42          1           0        5.657975   -0.208083    1.325841
     43          1           0        1.815375   -0.053093    1.391322
     44          1           0        4.917245   -1.431167   -1.136854
     45          1           0        2.851947   -1.168902   -2.601347
     46          8           0       -1.089738    0.059646   -3.035647
     47          1           0       -1.324128   -0.767908   -3.525117
     48          1           0       -1.723826    0.776714   -3.191832
     49         29           0        0.078320   -0.138208   -1.369054
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1942117      0.1696050      0.1225405
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2225.4001707702 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13220 LenP2D=   52123.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.63D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999978   -0.005930   -0.002688   -0.001591 Ang=  -0.77 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.57837782     A.U. after   18 cycles
            NFock= 18  Conv=0.96D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13220 LenP2D=   52123.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000760697    0.001424686    0.000153347
      3        6           0.002711237    0.003888711   -0.002262204
      4        6           0.000459328    0.000213327   -0.002250131
      5        7           0.004073600   -0.007187440    0.007113513
      6        6          -0.000977811   -0.002333888   -0.001990983
      7        7          -0.007072432    0.001699620   -0.001453952
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000583247   -0.000775257   -0.000060834
     10        6           0.003157424   -0.002527309   -0.001187237
     11        6           0.000677745   -0.002303346   -0.001585874
     12        7           0.003501535    0.008679232    0.003555762
     13        6          -0.005683125    0.000260239   -0.000605212
     14        7          -0.003459630   -0.002601695   -0.001589813
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000062202   -0.000123200   -0.000384068
     17        6          -0.000751497    0.000417410    0.001465167
     18        6           0.002409127   -0.001292108   -0.007410462
     19        7           0.007181739   -0.000846011   -0.000352549
     20        6          -0.002314713    0.002031747    0.006458012
     21        7           0.000321616   -0.000397303   -0.001595699
     22        1          -0.001067332   -0.000134670    0.000977486
     23        1           0.000478239   -0.001382098   -0.000279421
     24        1           0.000496813    0.000027804   -0.000025599
     25        1           0.000804366    0.000488200   -0.000041459
     26        1           0.000063694   -0.000799920    0.000521162
     27        1          -0.000032691    0.002357467   -0.002669558
     28        1          -0.000190769    0.000963781   -0.001031452
     29        1          -0.000288361   -0.000152013    0.000165983
     30        1           0.000063031    0.000101146   -0.000560541
     31        1          -0.000764234    0.000442008    0.001091641
     32        1           0.000207789   -0.000080388   -0.000101085
     33        1           0.000556856   -0.000188355   -0.000349152
     34        1           0.000057490    0.000584933    0.000669097
     35        1           0.001143217   -0.001399475   -0.001002180
     36        1          -0.000587382   -0.000824789   -0.000584837
     37        1          -0.000193842    0.000081662   -0.000403820
     38        1          -0.000197876   -0.000397332   -0.000125037
     39        1          -0.000149811    0.000318124   -0.000358770
     40        1           0.000966412   -0.000074847    0.000137334
     41        1           0.000334539   -0.000510296    0.000287036
     42        1           0.000390686    0.000455067   -0.000038041
     43        1          -0.000779353   -0.000028298   -0.000372510
     44        1          -0.000500630    0.000314133    0.001226959
     45        1          -0.001065745    0.000250157    0.000571092
     46        8           0.002836499   -0.020528163    0.004289146
     47        1           0.000506861    0.011423046    0.001659076
     48        1          -0.003152091    0.007041167   -0.004940233
     49       29          -0.002649892    0.002495931    0.007405986
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.020528163 RMS     0.003022914

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.010701404 RMS     0.001706491
 Search for a local minimum.
 Step number   3 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3
 DE= -3.51D-03 DEPred=-2.93D-03 R= 1.20D+00
 TightC=F SS=  1.41D+00  RLast= 4.17D-01 DXNew= 8.4853D-01 1.2509D+00
 Trust test= 1.20D+00 RLast= 4.17D-01 DXMaxT set to 8.49D-01
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00717   0.00751
     Eigenvalues ---    0.00815   0.01368   0.01375   0.01398   0.01482
     Eigenvalues ---    0.01660   0.01804   0.01823   0.01832   0.01840
     Eigenvalues ---    0.01872   0.01895   0.01907   0.01924   0.01974
     Eigenvalues ---    0.02016   0.02120   0.02126   0.02136   0.02157
     Eigenvalues ---    0.02269   0.02273   0.02288   0.02817   0.03683
     Eigenvalues ---    0.03816   0.04028   0.04077   0.04825   0.04944
     Eigenvalues ---    0.05270   0.05297   0.05306   0.05312   0.05342
     Eigenvalues ---    0.05473   0.05580   0.05595   0.05598   0.08025
     Eigenvalues ---    0.08747   0.09309   0.09324   0.09663   0.10696
     Eigenvalues ---    0.12664   0.12798   0.12824   0.13062   0.13246
     Eigenvalues ---    0.14306   0.14545   0.15978   0.15993   0.15997
     Eigenvalues ---    0.15997   0.15998   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16349   0.16859   0.18433   0.21656   0.22138
     Eigenvalues ---    0.22630   0.22690   0.22758   0.22859   0.23352
     Eigenvalues ---    0.23424   0.23564   0.24503   0.24633   0.24989
     Eigenvalues ---    0.25213   0.27155   0.27281   0.28285   0.31733
     Eigenvalues ---    0.31785   0.31950   0.33688   0.33693   0.33781
     Eigenvalues ---    0.33789   0.33911   0.33943   0.34021   0.34024
     Eigenvalues ---    0.34089   0.34091   0.34120   0.34150   0.34205
     Eigenvalues ---    0.34243   0.34367   0.36054   0.36161   0.36286
     Eigenvalues ---    0.36338   0.36346   0.36351   0.39413   0.39970
     Eigenvalues ---    0.40253   0.42726   0.42829   0.43079   0.45319
     Eigenvalues ---    0.45418   0.45507   0.45538   0.45556   0.45839
     Eigenvalues ---    0.48160   0.49386   0.49550   0.49627   0.52145
     Eigenvalues ---    0.54248   0.54471   0.550481000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-4.50581892D-03 EMin= 2.29999984D-03
 Quartic linear search produced a step of  0.06450.
 Iteration  1 RMS(Cart)=  0.04793381 RMS(Int)=  0.00105080
 Iteration  2 RMS(Cart)=  0.00156595 RMS(Int)=  0.00042070
 Iteration  3 RMS(Cart)=  0.00000139 RMS(Int)=  0.00042070
 Iteration  4 RMS(Cart)=  0.00000158 RMS(Int)=  0.00042070
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00042070
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20993   0.00087   0.00000   0.00000   0.00000  -5.20993
    Y1       -5.52921  -0.00052   0.00000   0.00000   0.00000  -5.52921
    Z1        5.76084   0.00053   0.00000   0.00000   0.00000   5.76084
    X8       -3.00085   0.00020   0.00000   0.00000   0.00000  -3.00085
    Y8        7.49966  -0.00061   0.00000   0.00000   0.00000   7.49966
    Z8        5.36565   0.00002   0.00000   0.00000   0.00000   5.36565
   X15       10.88575   0.00186   0.00000   0.00000   0.00000  10.88575
   Y15        0.42122   0.00021   0.00000   0.00000   0.00000   0.42122
   Z15        4.21897   0.00158   0.00000   0.00000   0.00000   4.21897
    R1        2.93972  -0.00014   0.00000  -0.00060  -0.00050   2.93922
    R2        2.06609   0.00133  -0.00017   0.00302   0.00282   2.06891
    R3        2.07550  -0.00139   0.00024  -0.00289  -0.00273   2.07277
    R4        2.07211   0.00036  -0.00009   0.00070   0.00067   2.07278
    R5        2.83999  -0.00021  -0.00004  -0.00095  -0.00096   2.83903
    R6        2.07150  -0.00061   0.00005  -0.00151  -0.00147   2.07003
    R7        2.07279   0.00088  -0.00013   0.00199   0.00186   2.07465
    R8        2.61588   0.00184  -0.00005   0.00346   0.00330   2.61918
    R9        2.64469   0.00259  -0.00030   0.00521   0.00499   2.64968
   R10        2.67379  -0.00549   0.00053  -0.01063  -0.01016   2.66362
   R11        2.03089   0.00227  -0.00030   0.00489   0.00458   2.03547
   R12        2.57569   0.00042  -0.00045  -0.00038  -0.00071   2.57498
   R13        1.92129  -0.00140   0.00024  -0.00205  -0.00181   1.91948
   R14        2.54306   0.00348   0.00010   0.00579   0.00590   2.54895
   R15        2.03575  -0.00028   0.00000  -0.00071  -0.00070   2.03504
   R16        3.78481  -0.00116  -0.00192  -0.01497  -0.01692   3.76789
   R17        2.93766   0.00015   0.00002   0.00053   0.00060   2.93826
   R18        2.07202  -0.00020   0.00000  -0.00048  -0.00058   2.07144
   R19        2.06628   0.00128  -0.00016   0.00294   0.00278   2.06905
   R20        2.07257   0.00013  -0.00005   0.00015   0.00017   2.07274
   R21        2.83899   0.00042  -0.00007   0.00086   0.00078   2.83977
   R22        2.07134  -0.00036   0.00001  -0.00093  -0.00092   2.07042
   R23        2.07340   0.00050  -0.00011   0.00099   0.00087   2.07427
   R24        2.61355   0.00309  -0.00011   0.00583   0.00559   2.61913
   R25        2.64915  -0.00025  -0.00012  -0.00033  -0.00038   2.64877
   R26        2.66978  -0.00484   0.00053  -0.00885  -0.00838   2.66139
   R27        2.03893  -0.00016   0.00008  -0.00013  -0.00005   2.03888
   R28        2.57851   0.00141  -0.00044   0.00129   0.00094   2.57945
   R29        1.92077  -0.00114   0.00023  -0.00154  -0.00131   1.91946
   R30        2.54264   0.00139   0.00019   0.00262   0.00279   2.54543
   R31        2.03546  -0.00010   0.00000  -0.00026  -0.00026   2.03520
   R32        3.78318  -0.00071  -0.00371  -0.01794  -0.02171   3.76146
   R33        2.91920  -0.00173   0.00009  -0.00527  -0.00525   2.91395
   R34        2.07397  -0.00029   0.00003  -0.00070  -0.00061   2.07335
   R35        2.07410  -0.00029   0.00004  -0.00069  -0.00056   2.07354
   R36        2.06547   0.00091  -0.00012   0.00209   0.00185   2.06732
   R37        2.84957  -0.00155   0.00022  -0.00412  -0.00378   2.84579
   R38        2.07690   0.00060  -0.00005   0.00150   0.00145   2.07834
   R39        2.07693   0.00056  -0.00005   0.00139   0.00134   2.07826
   R40        2.62528  -0.00050   0.00019  -0.00119  -0.00080   2.62449
   R41        2.65602  -0.00276   0.00010  -0.00448  -0.00443   2.65159
   R42        2.66934  -0.00397   0.00056  -0.00767  -0.00695   2.66239
   R43        2.03549  -0.00001   0.00000  -0.00001   0.00000   2.03549
   R44        2.56920   0.00438  -0.00071   0.00668   0.00587   2.57507
   R45        1.92160  -0.00112   0.00021  -0.00159  -0.00138   1.92021
   R46        2.55360  -0.00276   0.00059  -0.00265  -0.00208   2.55152
   R47        2.03922  -0.00036   0.00003  -0.00083  -0.00081   2.03841
   R48        3.70759   0.00378  -0.00372   0.01253   0.00895   3.71654
   R49        1.87013  -0.01070   0.00037  -0.01852  -0.01815   1.85198
   R50        1.83279   0.00703  -0.00184   0.00765   0.00581   1.83860
   R51        3.86403  -0.00087   0.01000   0.03241   0.04241   3.90644
    A1        1.90824   0.00112  -0.00042   0.00666   0.00623   1.91447
    A2        1.94525  -0.00092   0.00039  -0.00521  -0.00481   1.94043
    A3        1.95351  -0.00040   0.00023  -0.00188  -0.00173   1.95178
    A4        1.88498  -0.00005  -0.00016  -0.00019  -0.00027   1.88471
    A5        1.87801  -0.00012  -0.00012   0.00124   0.00110   1.87910
    A6        1.89142   0.00039   0.00006  -0.00040  -0.00034   1.89107
    A7        1.95435   0.00136  -0.00033   0.00383   0.00353   1.95788
    A8        1.91085  -0.00018   0.00012  -0.00103  -0.00099   1.90986
    A9        1.91758  -0.00061   0.00010  -0.00093  -0.00078   1.91679
   A10        1.90412  -0.00094   0.00057  -0.00560  -0.00504   1.89908
   A11        1.91899  -0.00006  -0.00027   0.00199   0.00171   1.92070
   A12        1.85525   0.00037  -0.00017   0.00155   0.00139   1.85664
   A13        2.30116  -0.00183   0.00043  -0.00526  -0.00498   2.29619
   A14        2.16318  -0.00215   0.00013  -0.00836  -0.00804   2.15514
   A15        1.81471   0.00401  -0.00057   0.01498   0.01425   1.82895
   A16        1.91960  -0.00206   0.00032  -0.00991  -0.00982   1.90979
   A17        2.20324   0.00381  -0.00104   0.01782   0.01665   2.21989
   A18        2.16030  -0.00176   0.00072  -0.00818  -0.00758   2.15272
   A19        1.92857  -0.00519   0.00079  -0.01655  -0.01583   1.91275
   A20        2.17414   0.00283  -0.00042   0.00959   0.00920   2.18334
   A21        2.18032   0.00236  -0.00037   0.00704   0.00670   2.18702
   A22        1.90340   0.00173  -0.00023   0.00681   0.00643   1.90983
   A23        2.17646  -0.00110   0.00015  -0.00451  -0.00432   2.17214
   A24        2.20308  -0.00063   0.00007  -0.00204  -0.00193   2.20115
   A25        1.85849   0.00151  -0.00031   0.00479   0.00431   1.86281
   A26        2.15447  -0.00303   0.00073  -0.00538  -0.00500   2.14947
   A27        2.21405   0.00173  -0.00045   0.00854   0.00832   2.22237
   A28        1.94462  -0.00094   0.00039  -0.00524  -0.00481   1.93981
   A29        1.90909   0.00106  -0.00046   0.00591   0.00544   1.91453
   A30        1.95173  -0.00020   0.00015  -0.00086  -0.00077   1.95096
   A31        1.88563  -0.00004  -0.00011  -0.00023  -0.00026   1.88537
   A32        1.89138   0.00034   0.00015   0.00004   0.00019   1.89157
   A33        1.87908  -0.00019  -0.00015   0.00054   0.00033   1.87941
   A34        1.95384   0.00122  -0.00049   0.00326   0.00275   1.95659
   A35        1.90627   0.00001  -0.00003   0.00026   0.00016   1.90643
   A36        1.92283  -0.00086   0.00030  -0.00319  -0.00281   1.92002
   A37        1.90259  -0.00087   0.00038  -0.00468  -0.00430   1.89829
   A38        1.91940   0.00016  -0.00011   0.00342   0.00332   1.92271
   A39        1.85618   0.00028  -0.00002   0.00074   0.00072   1.85690
   A40        2.29193  -0.00085  -0.00008  -0.00333  -0.00362   2.28830
   A41        2.16932  -0.00189   0.00040  -0.00634  -0.00575   2.16357
   A42        1.81738   0.00277  -0.00041   0.01074   0.01030   1.82768
   A43        1.91430  -0.00025   0.00001  -0.00258  -0.00263   1.91167
   A44        2.20908   0.00222  -0.00095   0.00979   0.00868   2.21776
   A45        2.15884  -0.00198   0.00088  -0.00811  -0.00738   2.15146
   A46        1.92869  -0.00517   0.00085  -0.01713  -0.01630   1.91239
   A47        2.17428   0.00255  -0.00042   0.00831   0.00789   2.18217
   A48        2.18013   0.00262  -0.00041   0.00878   0.00837   2.18850
   A49        1.89601   0.00379  -0.00054   0.01395   0.01333   1.90934
   A50        2.17793  -0.00176   0.00028  -0.00619  -0.00586   2.17207
   A51        2.20915  -0.00203   0.00026  -0.00780  -0.00750   2.20165
   A52        1.86837  -0.00114   0.00010  -0.00511  -0.00502   1.86335
   A53        2.11760  -0.00184  -0.00041  -0.00615  -0.00695   2.11065
   A54        2.27689   0.00307   0.00017   0.01367   0.01416   2.29105
   A55        1.94879  -0.00006   0.00018  -0.00021  -0.00004   1.94875
   A56        1.94977  -0.00014   0.00019  -0.00057  -0.00040   1.94937
   A57        1.91439  -0.00039  -0.00025  -0.00228  -0.00245   1.91194
   A58        1.90031  -0.00008   0.00021  -0.00129  -0.00119   1.89913
   A59        1.87416   0.00034  -0.00018   0.00220   0.00207   1.87623
   A60        1.87335   0.00037  -0.00017   0.00237   0.00221   1.87556
   A61        1.99369  -0.00332   0.00110  -0.01284  -0.01143   1.98227
   A62        1.90781   0.00070  -0.00005   0.00144   0.00131   1.90912
   A63        1.90686   0.00078  -0.00007   0.00222   0.00203   1.90889
   A64        1.89942   0.00123  -0.00046   0.00383   0.00326   1.90268
   A65        1.89848   0.00116  -0.00045   0.00366   0.00311   1.90159
   A66        1.85230  -0.00035  -0.00015   0.00281   0.00268   1.85498
   A67        2.31177  -0.00013   0.00054  -0.00005   0.00081   2.31258
   A68        2.14055   0.00060  -0.00060   0.00133   0.00042   2.14097
   A69        1.83086  -0.00047   0.00006  -0.00128  -0.00123   1.82963
   A70        1.89414   0.00406  -0.00059   0.01234   0.01168   1.90583
   A71        2.24550  -0.00115  -0.00002  -0.00216  -0.00216   2.24335
   A72        2.14348  -0.00291   0.00061  -0.01013  -0.00949   2.13399
   A73        1.92423  -0.00345   0.00064  -0.01006  -0.00938   1.91485
   A74        2.18255   0.00099  -0.00028   0.00087   0.00056   2.18312
   A75        2.17640   0.00246  -0.00035   0.00919   0.00882   2.18522
   A76        1.89303   0.00354  -0.00057   0.01336   0.01286   1.90589
   A77        2.16746  -0.00057  -0.00013  -0.00113  -0.00129   2.16617
   A78        2.22269  -0.00298   0.00069  -0.01222  -0.01156   2.21112
   A79        1.88250  -0.00368   0.00046  -0.01433  -0.01392   1.86858
   A80        2.23009   0.00112   0.00003   0.00351   0.00400   2.23409
   A81        2.17059   0.00255  -0.00049   0.01080   0.00989   2.18048
   A82        1.96467  -0.00344   0.00628   0.01009   0.01248   1.97715
   A83        2.04599   0.00456   0.00076   0.03673   0.03375   2.07974
   A84        2.18495   0.00090  -0.00132   0.00804   0.00300   2.18795
   A85        2.21758   0.00250   0.00148   0.03132   0.03193   2.24950
   A86        1.72785   0.00136   0.00027   0.01514   0.01460   1.74244
   A87        1.70186  -0.00147  -0.00035  -0.01846  -0.01858   1.68329
   A88        1.73127   0.00099   0.00120   0.01889   0.01947   1.75074
   A89        1.67713  -0.00083  -0.00056  -0.01418  -0.01424   1.66289
   A90        2.51003  -0.00176  -0.00160  -0.02310  -0.02485   2.48518
    D1        3.13324  -0.00036   0.00048  -0.00323  -0.00273   3.13052
    D2        1.01907   0.00006  -0.00009   0.00203   0.00200   1.02107
    D3       -1.01220   0.00007  -0.00002   0.00128   0.00134  -1.01087
    D4        1.05061  -0.00045   0.00071  -0.00406  -0.00341   1.04720
    D5       -1.06356  -0.00003   0.00013   0.00120   0.00132  -1.06224
    D6       -3.09483  -0.00003   0.00021   0.00045   0.00065  -3.09418
    D7       -1.07082  -0.00001   0.00020   0.00150   0.00166  -1.06917
    D8        3.09819   0.00041  -0.00037   0.00677   0.00638   3.10458
    D9        1.06692   0.00041  -0.00030   0.00602   0.00572   1.07264
   D10       -1.63069  -0.00016   0.00006  -0.00202  -0.00180  -1.63249
   D11        1.39689   0.00041  -0.00025   0.01748   0.01729   1.41418
   D12        0.48736  -0.00015   0.00038  -0.00466  -0.00420   0.48316
   D13       -2.76825   0.00042   0.00007   0.01485   0.01490  -2.75335
   D14        2.51556  -0.00028   0.00036  -0.00488  -0.00446   2.51110
   D15       -0.74005   0.00029   0.00005   0.01462   0.01464  -0.72541
   D16        3.04544  -0.00056   0.00028  -0.01841  -0.01818   3.02726
   D17       -0.08592  -0.00005   0.00174   0.01165   0.01357  -0.07234
   D18        0.00127  -0.00081   0.00052  -0.03414  -0.03374  -0.03248
   D19       -3.13009  -0.00029   0.00198  -0.00408  -0.00199  -3.13208
   D20       -3.05306   0.00019   0.00003   0.00395   0.00404  -3.04902
   D21        0.10621   0.00004  -0.00009  -0.00097  -0.00107   0.10515
   D22        0.00109   0.00039  -0.00017   0.01814   0.01807   0.01916
   D23       -3.12283   0.00024  -0.00028   0.01322   0.01297  -3.10986
   D24       -0.00317   0.00095  -0.00069   0.03839   0.03757   0.03440
   D25       -2.81167  -0.00014  -0.00050   0.01364   0.01305  -2.79862
   D26        3.12849   0.00049  -0.00209   0.00941   0.00746   3.13595
   D27        0.31999  -0.00060  -0.00190  -0.01534  -0.01706   0.30294
   D28       -0.00316   0.00020  -0.00026   0.00526   0.00497   0.00181
   D29       -3.12212  -0.00030   0.00023  -0.00632  -0.00618  -3.12830
   D30        3.12068   0.00035  -0.00015   0.01023   0.01011   3.13080
   D31        0.00172  -0.00015   0.00034  -0.00135  -0.00104   0.00068
   D32        0.00379  -0.00067   0.00057  -0.02603  -0.02563  -0.02184
   D33        2.79742  -0.00072   0.00066  -0.00369  -0.00315   2.79427
   D34        3.12232  -0.00017   0.00007  -0.01427  -0.01429   3.10803
   D35       -0.36724  -0.00022   0.00016   0.00807   0.00819  -0.35905
   D36        1.12989  -0.00185  -0.00451  -0.05463  -0.05951   1.07039
   D37        3.02885   0.00168  -0.00213  -0.00345  -0.00524   3.02361
   D38       -0.67677  -0.00037  -0.00399  -0.03130  -0.03522  -0.71200
   D39       -1.60907  -0.00283  -0.00438  -0.08298  -0.08766  -1.69673
   D40        0.28989   0.00070  -0.00200  -0.03180  -0.03340   0.25649
   D41        2.86745  -0.00136  -0.00385  -0.05965  -0.06338   2.80407
   D42       -1.04992   0.00039  -0.00042   0.00368   0.00331  -1.04660
   D43        1.05886   0.00009  -0.00029   0.00008  -0.00020   1.05866
   D44        3.09162  -0.00006  -0.00016  -0.00070  -0.00084   3.09078
   D45       -3.13352   0.00033  -0.00024   0.00340   0.00313  -3.13039
   D46       -1.02474   0.00004  -0.00010  -0.00020  -0.00038  -1.02512
   D47        1.00801  -0.00011   0.00003  -0.00098  -0.00102   1.00699
   D48        1.06977   0.00001   0.00016  -0.00060  -0.00037   1.06939
   D49       -3.10464  -0.00029   0.00029  -0.00420  -0.00389  -3.10852
   D50       -1.07188  -0.00043   0.00042  -0.00498  -0.00453  -1.07641
   D51        1.53992   0.00014  -0.00136  -0.01207  -0.01357   1.52635
   D52       -1.48232  -0.00036  -0.00001  -0.02678  -0.02689  -1.50921
   D53       -0.57099  -0.00007  -0.00126  -0.01133  -0.01263  -0.58362
   D54        2.68995  -0.00057   0.00009  -0.02603  -0.02595   2.66400
   D55       -2.59966   0.00000  -0.00139  -0.01146  -0.01289  -2.61255
   D56        0.66129  -0.00050  -0.00004  -0.02616  -0.02621   0.63508
   D57       -3.03415   0.00021   0.00089   0.00585   0.00680  -3.02735
   D58        0.06137  -0.00005  -0.00246  -0.01599  -0.01852   0.04285
   D59        0.00583   0.00043  -0.00022   0.01764   0.01753   0.02336
   D60        3.10135   0.00017  -0.00357  -0.00420  -0.00779   3.09356
   D61        3.04580   0.00006  -0.00100   0.00081  -0.00019   3.04560
   D62       -0.10956  -0.00007  -0.00037  -0.00206  -0.00242  -0.11198
   D63       -0.00345  -0.00019   0.00004  -0.01003  -0.01000  -0.01345
   D64        3.12438  -0.00032   0.00067  -0.01289  -0.01223   3.11215
   D65       -0.00624  -0.00049   0.00033  -0.01923  -0.01883  -0.02507
   D66        2.94128   0.00032  -0.00031  -0.00611  -0.00643   2.93484
   D67       -3.10337  -0.00037   0.00356   0.00129   0.00483  -3.09854
   D68       -0.15585   0.00044   0.00292   0.01440   0.01722  -0.13862
   D69       -0.00032  -0.00011   0.00017  -0.00164  -0.00150  -0.00182
   D70        3.12752  -0.00009   0.00025  -0.00400  -0.00372   3.12380
   D71       -3.12810   0.00001  -0.00046   0.00124   0.00075  -3.12735
   D72       -0.00025   0.00003  -0.00038  -0.00112  -0.00148  -0.00173
   D73        0.00393   0.00037  -0.00031   0.01252   0.01228   0.01620
   D74       -2.91943   0.00029   0.00050   0.00114   0.00174  -2.91770
   D75       -3.12361   0.00035  -0.00038   0.01490   0.01453  -3.10908
   D76        0.23621   0.00026   0.00042   0.00352   0.00399   0.24020
   D77       -0.84957   0.00245   0.00454   0.07217   0.07708  -0.77249
   D78       -2.74692  -0.00126   0.00261   0.02267   0.02489  -2.72203
   D79        0.96905   0.00064   0.00410   0.04638   0.05037   1.01942
   D80        2.04726   0.00274   0.00369   0.08552   0.08958   2.13685
   D81        0.14992  -0.00097   0.00176   0.03603   0.03739   0.18731
   D82       -2.41730   0.00093   0.00325   0.05973   0.06287  -2.35443
   D83       -1.06363   0.00012  -0.00030  -0.00028  -0.00048  -1.06411
   D84        3.08697   0.00031  -0.00043   0.00262   0.00224   3.08921
   D85        1.06703  -0.00009  -0.00018  -0.00278  -0.00284   1.06419
   D86        1.06918  -0.00012   0.00023  -0.00251  -0.00234   1.06684
   D87       -1.06341   0.00007   0.00010   0.00039   0.00038  -1.06303
   D88       -3.08335  -0.00034   0.00035  -0.00501  -0.00470  -3.08805
   D89       -3.13902   0.00000  -0.00003  -0.00140  -0.00143  -3.14045
   D90        1.01158   0.00019  -0.00015   0.00150   0.00129   1.01287
   D91       -1.00836  -0.00022   0.00009  -0.00390  -0.00379  -1.01215
   D92       -0.02586   0.00002  -0.00011   0.00054   0.00041  -0.02545
   D93        3.11141   0.00000  -0.00010   0.00012  -0.00002   3.11139
   D94        2.11131  -0.00044   0.00024  -0.00359  -0.00333   2.10798
   D95       -1.03460  -0.00046   0.00025  -0.00401  -0.00376  -1.03836
   D96       -2.16111   0.00042  -0.00043   0.00375   0.00330  -2.15780
   D97        0.97616   0.00041  -0.00043   0.00333   0.00287   0.97904
   D98        3.13452   0.00009  -0.00008   0.00433   0.00424   3.13877
   D99        0.00449  -0.00001   0.00000  -0.00038  -0.00038   0.00411
   D100      -0.00330   0.00010  -0.00008   0.00470   0.00462   0.00131
   D101      -3.13334   0.00000   0.00000  -0.00001  -0.00001  -3.13334
   D102      -3.13765   0.00000   0.00002  -0.00100  -0.00095  -3.13860
   D103       0.00035  -0.00002  -0.00002  -0.00110  -0.00111  -0.00076
   D104       0.00064  -0.00002   0.00002  -0.00133  -0.00127  -0.00063
   D105       3.13864  -0.00003  -0.00001  -0.00142  -0.00143   3.13721
   D106       0.00486  -0.00017   0.00011  -0.00656  -0.00640  -0.00154
   D107      -3.13429   0.00001   0.00012  -0.00029  -0.00015  -3.13444
   D108       3.13572  -0.00006   0.00004  -0.00213  -0.00208   3.13364
   D109      -0.00344   0.00011   0.00004   0.00414   0.00417   0.00074
   D110       0.00239  -0.00008   0.00005  -0.00273  -0.00270  -0.00031
   D111       3.13948  -0.00002  -0.00001  -0.00013  -0.00016   3.13932
   D112      -3.13562  -0.00007   0.00009  -0.00261  -0.00252  -3.13815
   D113       0.00146   0.00000   0.00002  -0.00002   0.00002   0.00148
   D114      -0.00441   0.00016  -0.00010   0.00565   0.00553   0.00112
   D115       3.13485  -0.00001  -0.00011  -0.00036  -0.00049   3.13436
   D116      -3.14131   0.00008  -0.00003   0.00291   0.00287  -3.13844
   D117      -0.00205  -0.00009  -0.00004  -0.00310  -0.00314  -0.00520
   D118      -1.28243  -0.00206  -0.00134  -0.03233  -0.03372  -1.31616
   D119       0.98769   0.00141   0.00071   0.01287   0.01354   1.00123
   D120       2.97370   0.00004   0.00030  -0.00202  -0.00179   2.97190
   D121       1.86197  -0.00186  -0.00134  -0.02507  -0.02641   1.83557
   D122      -2.15109   0.00162   0.00071   0.02013   0.02086  -2.13023
   D123      -0.16508   0.00025   0.00031   0.00524   0.00552  -0.15956
   D124      -0.76675  -0.00009  -0.00497  -0.03017  -0.03567  -0.80243
   D125      -3.01314  -0.00211  -0.00627  -0.05457  -0.06098  -3.07412
   D126       1.26791  -0.00135  -0.00641  -0.05024  -0.05692   1.21099
   D127       1.90331   0.00423   0.00891   0.11236   0.12135   2.02466
   D128      -0.34308   0.00220   0.00760   0.08795   0.09604  -0.24703
   D129      -2.34521   0.00297   0.00746   0.09228   0.10010  -2.24511
         Item               Value     Threshold  Converged?
 Maximum Force            0.010701     0.000450     NO 
 RMS     Force            0.001726     0.000300     NO 
 Maximum Displacement     0.212788     0.001800     NO 
 RMS     Displacement     0.047831     0.001200     NO 
 Predicted change in Energy=-2.479374D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756976   -2.925931    3.048505
      2          6           0       -2.464114   -3.659615    1.708685
      3          6           0       -1.292088   -3.064917    0.980849
      4          6           0       -1.218680   -2.094608   -0.006137
      5          7           0        0.042718   -3.360905    1.291830
      6          6           0        0.870501   -2.582026    0.540264
      7          7           0        0.132655   -1.780162   -0.254713
      8          6           0       -1.587983    3.968648    2.839381
      9          6           0       -1.614658    4.310040    1.322699
     10          6           0       -0.648721    3.468978    0.536684
     11          6           0       -0.794027    2.221293   -0.049086
     12          7           0        0.702178    3.793965    0.351962
     13          6           0        1.332927    2.773825   -0.299692
     14          7           0        0.449295    1.788270   -0.549174
     15          6           0        5.760491    0.222902    2.232582
     16          6           0        6.020545   -0.195098    0.771281
     17          6           0        4.770783   -0.268527   -0.065689
     18          6           0        3.430087   -0.058342    0.229559
     19          7           0        4.791115   -0.595269   -1.430123
     20          6           0        3.521581   -0.581350   -1.925052
     21          7           0        2.662586   -0.257121   -0.935072
     22          1           0       -3.622694   -3.383573    3.538123
     23          1           0       -2.984776   -1.866524    2.878605
     24          1           0       -1.909799   -2.990040    3.742263
     25          1           0       -3.346658   -3.603728    1.062214
     26          1           0       -2.287009   -4.726203    1.899238
     27          1           0       -2.041059   -1.604257   -0.499541
     28          1           0        0.344507   -4.058142    1.966015
     29          1           0        1.945969   -2.621636    0.579139
     30          1           0       -1.853881    2.919534    3.013243
     31          1           0       -2.312203    4.594306    3.371221
     32          1           0       -0.600927    4.152978    3.280767
     33          1           0       -2.625016    4.143522    0.933039
     34          1           0       -1.396852    5.375497    1.173655
     35          1           0       -1.686142    1.615046   -0.075269
     36          1           0        1.138238    4.662983    0.645856
     37          1           0        2.373336    2.779641   -0.577902
     38          1           0        5.309320    1.221131    2.293986
     39          1           0        5.108304   -0.492541    2.749105
     40          1           0        6.708252    0.256141    2.777959
     41          1           0        6.520624   -1.174511    0.755246
     42          1           0        6.719823    0.515790    0.307449
     43          1           0        2.985729    0.219135    1.170711
     44          1           0        5.627116   -0.806652   -1.967662
     45          1           0        3.270061   -0.797382   -2.951510
     46          8           0       -0.782911   -0.053973   -2.569069
     47          1           0       -0.995658   -0.874699   -3.060593
     48          1           0       -1.472823    0.628107   -2.642601
     49         29           0        0.713904   -0.092794   -1.143813
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.555371   0.000000
     3  C    2.537797   1.502350   0.000000
     4  C    3.519700   2.634571   1.386012   0.000000
     5  N    3.333676   2.558750   1.402150   2.208926   0.000000
     6  C    4.423588   3.694058   2.259223   2.213777   1.362618
     7  N    4.535858   3.759053   2.281907   1.409530   2.213285
     8  C    6.996106   7.761216   7.280984   6.707937   7.666580
     9  C    7.526126   8.024087   7.389919   6.553024   7.848010
    10  C    7.186713   7.448898   6.580501   5.618985   6.906203
    11  C    6.319981   6.361134   5.408590   4.336954   5.801650
    12  N    8.024594   8.211088   7.170555   6.204291   7.246407
    13  C    7.773349   7.735648   6.528506   5.504408   6.467805
    14  N    6.741450   6.577638   5.378364   4.260723   5.483484
    15  C    9.117463   9.110024   7.881336   7.687102   6.813341
    16  C    9.470378   9.212548   7.858395   7.524553   6.784373
    17  C    8.568965   8.184841   6.758213   6.261932   5.810358
    18  C    7.378975   7.063893   5.648262   5.080646   4.848671
    19  N    9.080957   8.478247   6.994091   6.355580   6.132295
    20  C    8.345874   7.649072   6.146851   5.333129   5.493337
    21  N    7.236234   6.696975   5.214779   4.393576   4.632092
    22  H    1.094819   2.182968   3.474610   4.472414   4.299022
    23  H    1.096860   2.203401   2.811195   3.390111   3.730517
    24  H    1.096868   2.211569   2.830650   3.915348   3.155073
    25  H    2.180019   1.095414   2.125605   2.819062   3.405812
    26  H    2.186930   1.097855   2.143170   3.420098   2.767781
    27  H    3.853309   3.046266   2.210439   1.077125   3.261434
    28  H    3.474605   2.848402   2.153019   3.191928   1.015746
    29  H    5.320531   4.669272   3.292853   3.261182   2.162593
    30  H    5.914921   6.734943   6.345068   5.887423   6.782645
    31  H    7.540287   8.421063   8.088152   7.572575   8.553064
    32  H    7.403611   8.184102   7.606927   7.086444   7.799269
    33  H    7.380364   7.843243   7.330796   6.463288   7.972576
    34  H    8.618510   9.113647   8.443266   7.564795   8.855002
    35  H    5.614724   5.622257   4.813805   3.739630   5.442243
    36  H    8.862112   9.130836   8.107967   7.186458   8.124052
    37  H    8.486724   8.372182   7.072758   6.081760   6.828908
    38  H    9.101239   9.197311   7.979543   7.674599   7.052408
    39  H    8.238547   8.273713   7.121015   7.084398   6.000943
    40  H    9.989460  10.030393   8.846720   8.724303   7.727932
    41  H    9.715985   9.370715   8.041331   7.830908   6.857952
    42  H   10.448376  10.185390   8.801457   8.362557   7.783412
    43  H    6.811477   6.710805   5.396366   4.941198   4.636019
    44  H    9.997313   9.333966   7.852952   7.236804   6.952265
    45  H    8.766760   7.924049   6.435710   5.523297   5.915516
    46  O    6.610765   5.841770   4.682624   3.304952   5.150146
    47  H    6.680634   5.714729   4.606319   3.296607   5.118889
    48  H    6.831465   6.188772   5.176918   3.798514   5.804208
    49  Cu   6.135895   5.564059   4.167938   3.006068   4.130787
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348848   0.000000
     8  C    7.364877   6.751506   0.000000
     9  C    7.368094   6.529311   1.554859   0.000000
    10  C    6.238806   5.365663   2.536591   1.502743   0.000000
    11  C    5.117603   4.112501   3.467976   2.630227   1.385986
    12  N    6.380992   5.635895   3.385647   2.564448   1.401666
    13  C    5.441002   4.709722   4.451191   3.698698   2.260463
    14  N    4.523691   3.594534   4.515181   3.758076   2.282435
    15  C    5.885878   6.470814   8.270362   8.480885   7.381808
    16  C    5.680999   6.183230   8.916475   8.882379   7.613121
    17  C    4.575113   4.881906   8.174778   7.979020   6.610811
    18  C    3.607908   3.751299   6.943259   6.762187   5.401203
    19  N    4.816725   4.948415   8.930336   8.524906   7.069531
    20  C    4.136268   3.963837   8.337263   7.800932   6.313219
    21  N    3.285326   3.030362   7.083146   6.652166   5.197561
    22  H    5.460626   5.573076   7.660512   8.254211   8.050504
    23  H    4.565407   4.420805   6.000150   6.515214   6.277685
    24  H    4.260204   4.648789   7.024393   7.696270   7.320176
    25  H    4.370439   4.143104   7.974468   8.105270   7.588031
    26  H    4.051441   4.378748   8.773422   9.079545   8.467676
    27  H    3.242594   2.194520   6.512369   6.203329   5.361911
    28  H    2.118573   3.188370   8.302207   8.618506   7.725738
    29  H    1.076898   2.165985   7.812129   7.828095   6.620408
    30  H    6.618538   6.059126   1.096161   2.201970   2.808494
    31  H    8.345278   7.730367   1.094895   2.182617   3.473921
    32  H    7.418608   6.945496   1.096849   2.210509   2.828450
    33  H    7.589855   6.641200   2.177191   1.095622   2.125522
    34  H    8.298449   7.455407   2.188698   1.097657   2.144818
    35  H    4.952850   3.855861   3.747567   3.036843   2.210835
    36  H    7.250723   6.583034   3.567343   2.856767   2.151927
    37  H    5.679462   5.090866   5.365036   4.675308   3.293983
    38  H    6.102676   6.503959   7.444400   7.643705   6.605996
    39  H    5.215736   5.952980   8.046777   8.384368   7.330197
    40  H    6.865989   7.522107   9.089224   9.371377   8.334908
    41  H    5.826766   6.495612   9.825742   9.827773   8.544547
    42  H    6.623084   6.998443   9.346259   9.213612   7.941619
    43  H    3.566253   3.764181   6.145092   6.158098   4.916574
    44  H    5.662776   5.837038   9.897919   9.457817   7.996180
    45  H    4.597317   4.252280   8.935885   8.259243   6.762113
    46  O    4.335064   3.028900   6.788296   5.906122   4.698393
    47  H    4.400419   3.156884   7.656275   6.817472   5.650513
    48  H    5.091832   3.752243   6.420639   5.412980   4.342527
    49  Cu   3.009471   1.993881   6.136760   5.557952   4.167377
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207434   0.000000
    13  C    2.211793   1.364985   0.000000
    14  N    1.408348   2.213326   1.346985   0.000000
    15  C    7.222277   6.471148   5.702889   6.196560   0.000000
    16  C    7.276698   6.661343   5.651128   6.059388   1.541996
    17  C    6.096441   5.764705   4.596685   4.810347   2.550113
    18  C    4.808068   4.721943   3.563616   3.591869   3.085771
    19  N    6.405786   6.257844   4.958602   5.030779   3.876146
    20  C    5.477091   5.681304   4.323101   4.116684   4.790142
    21  N    4.344615   4.680914   3.370213   3.038289   4.456620
    22  H    7.230764   8.965110   8.786385   7.748228  10.136827
    23  H    5.484615   7.212399   7.090626   6.074539   9.014585
    24  H    6.540433   8.021178   7.750794   6.842076   8.451951
    25  H    6.456143   8.463061   8.026611   6.788186   9.947513
    26  H    7.368355   9.160926   8.613341   7.477996   9.453413
    27  H    4.048807   6.114836   5.530943   4.208748   8.465648
    28  H    6.692398   8.024256   7.265409   6.365350   6.908783
    29  H    5.599661   6.539003   5.500833   4.791700   5.037445
    30  H    3.314919   3.792161   4.599186   4.390352   8.115412
    31  H    4.431089   4.340848   5.484225   5.556006   9.250624
    32  H    3.854428   3.225658   4.296690   4.622041   7.550618
    33  H    2.830557   3.395594   4.365891   4.146752   9.347555
    34  H    3.436204   2.753607   4.048598   4.386867   8.882461
    35  H    1.078930   3.261026   3.241591   2.194238   7.919380
    36  H    3.190366   1.015733   2.121528   3.188529   6.602821
    37  H    3.259385   2.164779   1.076980   2.164620   5.090044
    38  H    6.613709   5.622872   4.994970   5.659068   1.097172
    39  H    7.073350   6.598059   5.849597   6.147122   1.097271
    40  H    8.254586   7.380690   6.686163   7.252019   1.093979
    41  H    8.104477   7.661770   6.604124   6.880452   2.170965
    42  H    7.713222   6.852771   5.872477   6.455427   2.170769
    43  H    4.447819   4.320228   3.379390   3.442919   2.971008
    44  H    7.353941   7.127506   5.834551   5.962848   4.326641
    45  H    5.835518   6.211877   4.851612   4.518133   5.841064
    46  O    3.395184   5.054161   4.198010   2.998694   8.120876
    47  H    4.323771   6.026990   5.133869   3.935291   8.652628
    48  H    3.118545   4.870389   4.238580   3.069682   8.732264
    49  Cu   2.971074   4.164658   3.051759   1.990480   6.080110
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505927   0.000000
    18  C    2.650026   1.388818   0.000000
    19  N    2.553002   1.403159   2.212518   0.000000
    20  C    3.696515   2.261768   2.219067   1.362668   0.000000
    21  N    3.767144   2.280449   1.408877   2.211347   1.350207
    22  H   10.526815   9.650981   8.470270  10.161215   9.420159
    23  H    9.398419   8.448146   7.171990   8.980296   8.188985
    24  H    8.917891   8.157041   7.031950   8.797202   8.210977
    25  H    9.972356   8.848084   7.693332   9.026955   8.076586
    26  H    9.529882   8.575794   7.567162   8.845852   8.095970
    27  H    8.281919   6.955114   5.731918   6.968691   5.832786
    28  H    6.969067   6.170975   5.341768   6.580089   6.109197
    29  H    4.746280   3.732627   2.982497   4.029659   3.593925
    30  H    8.759789   7.970554   6.673602   8.732315   8.095588
    31  H    9.956544   9.253550   8.030633  10.022062   9.427139
    32  H    8.309463   7.720346   6.579830   8.591418   8.155335
    33  H    9.674477   8.669572   7.403703   9.112611   8.262793
    34  H    9.285000   8.451669   7.329206   8.984467   8.323281
    35  H    7.961551   6.726056   5.391563   6.976818   5.946952
    36  H    6.888658   6.166155   5.264673   6.730707   6.308163
    37  H    4.896070   3.911706   3.134145   4.238155   3.798624
    38  H    2.197766   2.842036   3.070900   4.175744   4.923945
    39  H    2.198282   2.843795   3.058276   4.192507   4.936935
    40  H    2.168712   3.480717   4.164085   4.701943   5.742349
    41  H    1.099812   2.134639   3.327702   2.846500   4.065722
    42  H    1.099770   2.133809   3.340368   2.823743   4.051732
    43  H    3.088890   2.225515   1.077132   3.269100   3.242170
    44  H    2.833831   2.154155   3.196042   1.016133   2.117983
    45  H    4.667663   3.295423   3.269707   2.160804   1.078678
    46  O    7.580559   6.095610   5.057835   5.714890   4.384237
    47  H    8.023230   6.526005   5.574832   6.018576   4.667007
    48  H    8.275435   6.813739   5.723551   6.496436   5.188616
    49  Cu   5.642561   4.201369   3.043844   4.118022   2.955008
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.323996   0.000000
    23  H    7.001929   1.772947   0.000000
    24  H    7.088936   1.769336   1.778699   0.000000
    25  H    7.162398   2.500957   2.539313   3.102231   0.000000
    26  H    7.245999   2.504526   3.102225   2.559939   1.755965
    27  H    4.912102   4.687245   3.517280   4.464362   2.853340
    28  H    5.313902   4.320329   4.089026   3.062318   3.827277
    29  H    2.897810   6.351861   5.492721   5.000802   5.404606
    30  H    6.788137   6.567600   4.919696   5.954634   6.970498
    31  H    8.174902   8.086519   6.514395   7.604071   8.579590
    32  H    6.919017   8.123849   6.486823   7.276595   8.522177
    33  H    7.128410   8.027390   6.327346   7.700064   7.781859
    34  H    7.256181   9.341649   7.607577   8.766018   9.189159
    35  H    4.812038   6.464753   4.746910   5.985849   5.593459
    36  H    5.387986   9.786661   8.038586   8.800399   9.414146
    37  H    3.071345   9.533061   7.889465   8.384408   8.726724
    38  H    4.429135  10.125810   8.869465   8.482166   9.986114
    39  H    4.428331   9.230976   8.209905   7.515159   9.165777
    40  H    5.515201  10.979699   9.923236   9.259501  10.906125
    41  H    4.310827  10.747616   9.764229   9.126360  10.166542
    42  H    4.313052  11.515639  10.318213   9.927697  10.902942
    43  H    2.183017   7.890209   6.550864   6.393581   7.397647
    44  H    3.186951  11.068566   9.938527   9.704406   9.875849
    45  H    2.174150   9.813958   8.617209   8.743300   8.232043
    46  O    3.818726   7.513215   6.149041   7.051474   5.688566
    47  H    4.275745   7.532517   6.341481   7.182560   5.474700
    48  H    4.560800   7.675732   6.244429   7.351763   5.928350
    49  Cu   1.966708   7.180239   5.745102   6.257123   5.803566
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.944766   0.000000
    28  H    2.715813   4.217991   0.000000
    29  H    4.908153   4.253822   2.559620   0.000000
    30  H    7.738598   5.730565   7.390369   7.146208   0.000000
    31  H    9.436061   7.312899   9.159561   8.831623   1.772870
    32  H    9.142830   7.036368   8.369284   7.725340   1.778439
    33  H    8.928595   5.952332   8.783643   8.172301   2.533780
    34  H   10.166769   7.206356   9.625680   8.688040   3.102372
    35  H    6.668670   3.266479   6.362031   5.618714   3.356893
    36  H   10.072740   7.120264   8.856119   7.329567   4.194867
    37  H    9.175660   6.221864   7.572512   5.540323   5.548446
    38  H    9.655610   8.355518   7.254492   5.386993   7.396847
    39  H    8.563691   7.931142   6.001708   4.386589   7.757837
    40  H   10.320398   9.526465   7.731076   5.982955   8.969902
    41  H    9.565439   8.663810   6.922840   4.801318   9.591251
    42  H   10.542073   9.049801   8.019748   5.718999   9.306326
    43  H    7.265596   5.602063   5.089564   3.082376   5.840283
    44  H    9.641015   7.848086   7.345199   4.830238   9.729295
    45  H    8.357417   5.905184   6.585854   4.188866   8.697615
    46  O    6.637606   2.875633   6.153976   4.893964   6.414899
    47  H    6.411052   2.860787   6.098945   4.995258   7.212782
    48  H    7.068227   3.146275   6.819307   5.712142   6.114279
    49  Cu   6.303500   3.207714   5.052867   3.298725   5.740100
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769581   0.000000
    33  H    2.499158   3.099815   0.000000
    34  H    2.505479   2.562805   1.756145   0.000000
    35  H    4.598503   4.345316   2.879472   3.972970   0.000000
    36  H    4.397485   3.198055   3.809776   2.685690   4.217471
    37  H    6.390841   5.061780   5.396910   4.901096   4.253033
    38  H    8.403948   6.670868   8.564241   7.967850   7.396284
    39  H    9.018146   7.379623   9.197576   8.901290   7.653986
    40  H   10.026975   8.298328  10.277419   9.719789   8.969581
    41  H   10.869287   9.245371  10.580917  10.284168   8.707606
    42  H   10.372969   8.698456  10.043795   9.499867   8.486171
    43  H    7.214738   5.726392   6.851113   6.767207   5.032635
    44  H   10.986664   9.535851  10.050669   9.870307   7.932812
    45  H   10.010438   8.850530   8.617086   8.769349   6.217436
    46  O    7.696251   7.207784   5.768629   6.622995   3.133767
    47  H    8.544678   8.102234   6.617132   7.560077   3.948134
    48  H    7.252678   6.947748   5.144986   6.091576   2.758758
    49  Cu   7.177168   6.271544   5.779971   6.303027   3.133484
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563206   0.000000
    38  H    5.653371   4.392800   0.000000
    39  H    6.838458   5.408900   1.784436   0.000000
    40  H    7.415603   6.035010   1.767045   1.766689   0.000000
    41  H    7.940931   5.883247   3.094201   2.536771   2.484620
    42  H    6.961883   4.980042   2.536406   3.094417   2.484144
    43  H    4.841123   3.160516   2.768540   2.739185   4.054847
    44  H    7.543036   5.037858   4.730174   4.755600   4.981897
    45  H    6.877593   4.385570   5.978980   5.997423   6.764457
    46  O    6.022975   4.685725   7.898764   7.948694   9.208930
    47  H    6.996942   5.555905   8.533274   8.435460   9.732302
    48  H    5.823384   4.866726   8.409461   8.581234   9.820937
    49  Cu   5.099057   3.365242   5.887504   5.884331   7.171767
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759921   0.000000
    43  H    3.822348   3.844045   0.000000
    44  H    2.889274   2.849385   4.228303   0.000000
    45  H    4.944535   4.924032   4.255215   2.554163   0.000000
    46  O    8.102364   8.055433   5.316314   6.482025   4.138296
    47  H    8.434750   8.532632   5.912009   6.712694   4.267814
    48  H    8.870738   8.708321   5.881096   7.274834   4.962095
    49  Cu   6.204396   6.208671   3.258145   5.032690   3.209073
                   46         47         48         49
    46  O    0.000000
    47  H    0.980024   0.000000
    48  H    0.972944   1.631205   0.000000
    49  Cu   2.067201   2.684777   2.747333   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.469276   -2.484715    2.065432
      2          6           0       -3.998870   -3.268922    0.807292
      3          6           0       -2.644802   -2.822197    0.334012
      4          6           0       -2.265055   -1.882898   -0.611789
      5          7           0       -1.442010   -3.261402    0.905340
      6          6           0       -0.397212   -2.593322    0.340720
      7          7           0       -0.864525   -1.726817   -0.581332
      8          6           0       -2.506195    4.229915    2.139899
      9          6           0       -2.189034    4.546836    0.651089
     10          6           0       -1.187016    3.589373    0.070172
     11          6           0       -1.352685    2.356408   -0.540818
     12          7           0        0.201476    3.757041    0.163155
     13          6           0        0.830028    2.661649   -0.354747
     14          7           0       -0.091751    1.777855   -0.783236
     15          6           0        4.340237   -0.329131    3.000339
     16          6           0        4.838975   -0.798034    1.618622
     17          6           0        3.782484   -0.744182    0.546828
     18          6           0        2.442571   -0.379465    0.567581
     19          7           0        4.038897   -1.093811   -0.787663
     20          6           0        2.904466   -0.945256   -1.527840
     21          7           0        1.906840   -0.509914   -0.728918
     22          1           0       -5.461916   -2.833737    2.367888
     23          1           0       -4.536435   -1.409371    1.859942
     24          1           0       -3.791417   -2.632259    2.915054
     25          1           0       -4.721565   -3.124776   -0.003180
     26          1           0       -3.986000   -4.345347    1.022765
     27          1           0       -2.910537   -1.311340   -1.257445
     28          1           0       -1.362874   -3.976864    1.621993
     29          1           0        0.636968   -2.753140    0.594965
     30          1           0       -2.919052    3.220461    2.249987
     31          1           0       -3.246494    4.941920    2.519110
     32          1           0       -1.613352    4.309241    2.772053
     33          1           0       -3.112904    4.488692    0.065026
     34          1           0       -1.826094    5.578356    0.555737
     35          1           0       -2.284409    1.854131   -0.749863
     36          1           0        0.665587    4.576196    0.544335
     37          1           0        1.898878    2.545629   -0.417858
     38          1           0        4.002363    0.714440    2.976076
     39          1           0        3.520673   -0.957876    3.370471
     40          1           0        5.156805   -0.393758    3.725481
     41          1           0        5.217474   -1.827663    1.697287
     42          1           0        5.693271   -0.178240    1.309550
     43          1           0        1.852890   -0.038077    1.401815
     44          1           0        4.936194   -1.406917   -1.147315
     45          1           0        2.841123   -1.148651   -2.585274
     46          8           0       -1.094853    0.052716   -3.021505
     47          1           0       -1.296529   -0.746901   -3.551020
     48          1           0       -1.673893    0.806833   -3.228004
     49         29           0        0.071237   -0.130680   -1.324473
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1937963      0.1694294      0.1216541
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2222.5859183206 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13215 LenP2D=   52039.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.63D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999991   -0.001100   -0.001585   -0.003799 Ang=  -0.49 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1186.58149643     A.U. after   21 cycles
            NFock= 21  Conv=0.39D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13215 LenP2D=   52039.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000036314    0.000126162    0.000054370
      3        6          -0.000614310   -0.000667724   -0.001625866
      4        6          -0.000017769    0.001168990    0.003537656
      5        7          -0.000221551   -0.000559935    0.000875978
      6        6           0.001090015    0.000797530   -0.001791305
      7        7          -0.000082228   -0.002552023   -0.002685795
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000098824   -0.000328196   -0.000002645
     10        6          -0.000672806   -0.000341294   -0.000967313
     11        6          -0.000218193   -0.000347069    0.002967950
     12        7          -0.000251512    0.000506297    0.000318534
     13        6           0.000373686   -0.000930320   -0.001517635
     14        7           0.000288895    0.002806987   -0.001852765
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000139416   -0.000076616   -0.000426075
     17        6          -0.000999921    0.000599875    0.001058153
     18        6           0.000492133   -0.000152316   -0.000411331
     19        7           0.000930121   -0.000151956   -0.000477452
     20        6          -0.001473551   -0.000088896   -0.000049049
     21        7           0.005186935   -0.000106643   -0.002135451
     22        1          -0.000166979   -0.000046123    0.000188090
     23        1           0.000139157   -0.000329653   -0.000109022
     24        1           0.000197940    0.000001336    0.000008258
     25        1           0.000036587    0.000104511   -0.000064881
     26        1          -0.000065790   -0.000209316    0.000231751
     27        1           0.000659289    0.000756644   -0.000890343
     28        1          -0.000353043    0.000531405   -0.000539276
     29        1           0.000192996    0.000382001   -0.000005870
     30        1           0.000023955   -0.000125307   -0.000096437
     31        1          -0.000146783    0.000059970    0.000193001
     32        1           0.000117740   -0.000055796   -0.000108294
     33        1          -0.000017992    0.000081094   -0.000120861
     34        1           0.000138567    0.000186798    0.000276200
     35        1           0.000523281   -0.000423414   -0.000674202
     36        1          -0.000283926   -0.000674613   -0.000319324
     37        1           0.000303859   -0.000257010   -0.000143292
     38        1          -0.000062541   -0.000164795   -0.000057948
     39        1          -0.000041118    0.000133080   -0.000162285
     40        1           0.000109662    0.000069654    0.000339526
     41        1           0.000087000    0.000017298    0.000112713
     42        1           0.000081205    0.000009120    0.000105162
     43        1          -0.000165384   -0.000041982    0.000110973
     44        1          -0.000633042    0.000127901    0.000268513
     45        1          -0.000413220   -0.000000742    0.000024805
     46        8           0.004008236   -0.009504195    0.008182616
     47        1          -0.001617139    0.004285161   -0.000984115
     48        1          -0.000440164    0.003859145   -0.004661103
     49       29          -0.004693469    0.000936459    0.004108409
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009504195 RMS     0.001605193

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003722688 RMS     0.000804581
 Search for a local minimum.
 Step number   4 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    3    4
 DE= -3.12D-03 DEPred=-2.48D-03 R= 1.26D+00
 TightC=F SS=  1.41D+00  RLast= 3.28D-01 DXNew= 1.4270D+00 9.8323D-01
 Trust test= 1.26D+00 RLast= 3.28D-01 DXMaxT set to 9.83D-01
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00716   0.00727
     Eigenvalues ---    0.00769   0.01105   0.01374   0.01402   0.01451
     Eigenvalues ---    0.01573   0.01816   0.01820   0.01833   0.01847
     Eigenvalues ---    0.01872   0.01902   0.01908   0.01928   0.01974
     Eigenvalues ---    0.02019   0.02115   0.02127   0.02139   0.02254
     Eigenvalues ---    0.02264   0.02284   0.02301   0.02476   0.03667
     Eigenvalues ---    0.03884   0.03995   0.04064   0.04769   0.05113
     Eigenvalues ---    0.05275   0.05329   0.05330   0.05336   0.05351
     Eigenvalues ---    0.05428   0.05569   0.05572   0.05593   0.08277
     Eigenvalues ---    0.08435   0.09330   0.09354   0.09552   0.10596
     Eigenvalues ---    0.12598   0.12749   0.12819   0.12881   0.13001
     Eigenvalues ---    0.13348   0.14486   0.15649   0.15947   0.15986
     Eigenvalues ---    0.15996   0.15998   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16114   0.16844   0.18153   0.21696   0.21958
     Eigenvalues ---    0.22637   0.22669   0.22762   0.22996   0.23359
     Eigenvalues ---    0.23454   0.23566   0.24601   0.24721   0.24988
     Eigenvalues ---    0.27155   0.27277   0.28030   0.29745   0.31755
     Eigenvalues ---    0.31888   0.31969   0.33689   0.33705   0.33782
     Eigenvalues ---    0.33791   0.33910   0.33942   0.34020   0.34023
     Eigenvalues ---    0.34088   0.34092   0.34133   0.34162   0.34216
     Eigenvalues ---    0.34256   0.34396   0.36108   0.36177   0.36286
     Eigenvalues ---    0.36340   0.36350   0.36376   0.39460   0.39522
     Eigenvalues ---    0.40274   0.42722   0.42834   0.43024   0.45317
     Eigenvalues ---    0.45398   0.45504   0.45536   0.45542   0.46703
     Eigenvalues ---    0.47774   0.49392   0.49534   0.49745   0.51524
     Eigenvalues ---    0.54388   0.54585   0.575021000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.89560419D-03 EMin= 2.29994502D-03
 Quartic linear search produced a step of  0.69440.
 Iteration  1 RMS(Cart)=  0.07358208 RMS(Int)=  0.00294107
 Iteration  2 RMS(Cart)=  0.00415752 RMS(Int)=  0.00123801
 Iteration  3 RMS(Cart)=  0.00001818 RMS(Int)=  0.00123793
 New curvilinear step failed, DQL= 1.41D-05 SP=-1.32D-03.
 ITry= 1 IFail=1 DXMaxC= 3.14D-01 DCOld= 1.00D+10 DXMaxT= 9.83D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06968434 RMS(Int)=  0.00257176
 Iteration  2 RMS(Cart)=  0.00356346 RMS(Int)=  0.00113093
 Iteration  3 RMS(Cart)=  0.00001065 RMS(Int)=  0.00113090
 New curvilinear step failed, DQL= 1.29D-05 SP=-5.93D-04.
 ITry= 2 IFail=1 DXMaxC= 2.98D-01 DCOld= 1.00D+10 DXMaxT= 9.83D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06545830 RMS(Int)=  0.00227184
 Iteration  2 RMS(Cart)=  0.00312871 RMS(Int)=  0.00102998
 Iteration  3 RMS(Cart)=  0.00000793 RMS(Int)=  0.00102996
 New curvilinear step failed, DQL= 1.41D-05 SP=-3.99D-04.
 ITry= 3 IFail=1 DXMaxC= 2.81D-01 DCOld= 1.00D+10 DXMaxT= 9.83D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06124821 RMS(Int)=  0.00199293
 Iteration  2 RMS(Cart)=  0.00272404 RMS(Int)=  0.00093515
 Iteration  3 RMS(Cart)=  0.00000572 RMS(Int)=  0.00093515
 New curvilinear step failed, DQL= 1.60D-05 SP=-2.41D-04.
 ITry= 4 IFail=1 DXMaxC= 2.64D-01 DCOld= 1.00D+10 DXMaxT= 9.83D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05705856 RMS(Int)=  0.00173512
 Iteration  2 RMS(Cart)=  0.00234947 RMS(Int)=  0.00084649
 Iteration  3 RMS(Cart)=  0.00000402 RMS(Int)=  0.00084649
 New curvilinear step failed, DQL= 1.75D-05 SP=-1.26D-04.
 ITry= 5 IFail=1 DXMaxC= 2.47D-01 DCOld= 1.00D+10 DXMaxT= 9.83D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05289542 RMS(Int)=  0.00149856
 Iteration  2 RMS(Cart)=  0.00200529 RMS(Int)=  0.00076403
 Iteration  3 RMS(Cart)=  0.00000266 RMS(Int)=  0.00076403
 New curvilinear step failed, DQL= 1.95D-05 SP=-8.11D-05.
 ITry= 6 IFail=1 DXMaxC= 2.31D-01 DCOld= 1.00D+10 DXMaxT= 9.83D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04876662 RMS(Int)=  0.00128336
 Iteration  2 RMS(Cart)=  0.00169135 RMS(Int)=  0.00068781
 Iteration  3 RMS(Cart)=  0.00000161 RMS(Int)=  0.00068781
 Iteration  4 RMS(Cart)=  0.00000193 RMS(Int)=  0.00068781
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00068781
 ITry= 7 IFail=0 DXMaxC= 2.14D-01 DCOld= 1.00D+10 DXMaxT= 9.83D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20993   0.00037   0.00000   0.00000   0.00000  -5.20993
    Y1       -5.52921  -0.00025   0.00000   0.00000   0.00000  -5.52921
    Z1        5.76084   0.00019   0.00000   0.00000   0.00000   5.76084
    X8       -3.00085   0.00042   0.00000   0.00000   0.00000  -3.00085
    Y8        7.49966  -0.00036   0.00000   0.00000   0.00000   7.49966
    Z8        5.36565   0.00000   0.00000   0.00000   0.00000   5.36565
   X15       10.88575   0.00026   0.00000   0.00000   0.00000  10.88575
   Y15        0.42122   0.00003   0.00000   0.00000   0.00000   0.42122
   Z15        4.21897  -0.00011   0.00000   0.00000   0.00000   4.21897
    R1        2.93922  -0.00011  -0.00034  -0.00015  -0.00028   2.93894
    R2        2.06891   0.00024   0.00196   0.00037   0.00204   2.07095
    R3        2.07277  -0.00033  -0.00190  -0.00067  -0.00226   2.07051
    R4        2.07278   0.00016   0.00047   0.00048   0.00075   2.07353
    R5        2.83903   0.00030  -0.00067   0.00084  -0.00027   2.83876
    R6        2.07003   0.00001  -0.00102   0.00031  -0.00089   2.06914
    R7        2.07465   0.00023   0.00129   0.00058   0.00152   2.07617
    R8        2.61918  -0.00095   0.00229  -0.00431   0.00042   2.61961
    R9        2.64968   0.00074   0.00346   0.00187   0.00431   2.65399
   R10        2.66362  -0.00082  -0.00706  -0.00157  -0.00774   2.65588
   R11        2.03547   0.00025   0.00318  -0.00009   0.00315   2.03862
   R12        2.57498   0.00143  -0.00050   0.00378   0.00118   2.57615
   R13        1.91948  -0.00083  -0.00126  -0.00208  -0.00209   1.91740
   R14        2.54895  -0.00131   0.00410  -0.00394   0.00252   2.55147
   R15        2.03504   0.00018  -0.00049   0.00085  -0.00015   2.03489
   R16        3.76789  -0.00125  -0.01175  -0.02121  -0.02026   3.74763
   R17        2.93826  -0.00007   0.00042  -0.00009   0.00043   2.93869
   R18        2.07144   0.00010  -0.00040   0.00047  -0.00032   2.07113
   R19        2.06905   0.00023   0.00193   0.00037   0.00203   2.07108
   R20        2.07274   0.00005   0.00012   0.00012   0.00029   2.07303
   R21        2.83977   0.00044   0.00054   0.00105   0.00101   2.84078
   R22        2.07042   0.00005  -0.00064   0.00033  -0.00051   2.06992
   R23        2.07427   0.00017   0.00061   0.00042   0.00078   2.07505
   R24        2.61913  -0.00104   0.00388  -0.00520   0.00163   2.62076
   R25        2.64877   0.00075  -0.00027   0.00279   0.00096   2.64972
   R26        2.66139  -0.00006  -0.00582   0.00092  -0.00552   2.65587
   R27        2.03888  -0.00018  -0.00003  -0.00055  -0.00026   2.03863
   R28        2.57945   0.00098   0.00065   0.00229   0.00172   2.58117
   R29        1.91946  -0.00079  -0.00091  -0.00201  -0.00172   1.91774
   R30        2.54543  -0.00138   0.00194  -0.00362   0.00049   2.54592
   R31        2.03520   0.00033  -0.00018   0.00147   0.00041   2.03560
   R32        3.76146  -0.00007  -0.01508  -0.01219  -0.02001   3.74146
   R33        2.91395   0.00026  -0.00364   0.00238  -0.00282   2.91113
   R34        2.07335  -0.00013  -0.00042  -0.00043  -0.00050   2.07286
   R35        2.07354  -0.00014  -0.00039  -0.00046  -0.00042   2.07312
   R36        2.06732   0.00027   0.00128   0.00070   0.00137   2.06869
   R37        2.84579  -0.00018  -0.00263  -0.00038  -0.00260   2.84319
   R38        2.07834   0.00002   0.00100  -0.00015   0.00095   2.07929
   R39        2.07826   0.00001   0.00093  -0.00018   0.00086   2.07912
   R40        2.62449  -0.00157  -0.00055  -0.00553  -0.00241   2.62208
   R41        2.65159   0.00103  -0.00308   0.00498  -0.00117   2.65041
   R42        2.66239  -0.00084  -0.00482  -0.00195  -0.00533   2.65706
   R43        2.03549   0.00015   0.00000   0.00069   0.00028   2.03576
   R44        2.57507   0.00087   0.00407   0.00113   0.00436   2.57943
   R45        1.92021  -0.00069  -0.00096  -0.00172  -0.00165   1.91856
   R46        2.55152  -0.00140  -0.00145  -0.00212  -0.00232   2.54920
   R47        2.03841   0.00007  -0.00056   0.00046  -0.00038   2.03803
   R48        3.71654   0.00249   0.00622   0.01723   0.01334   3.72988
   R49        1.85198  -0.00274  -0.01260  -0.00620  -0.01508   1.83689
   R50        1.83860   0.00337   0.00403   0.00592   0.00640   1.84500
   R51        3.90644  -0.00319   0.02945   0.00140   0.03001   3.93645
    A1        1.91447   0.00023   0.00433   0.00140   0.00489   1.91935
    A2        1.94043  -0.00026  -0.00334  -0.00155  -0.00395   1.93648
    A3        1.95178  -0.00013  -0.00120  -0.00088  -0.00165   1.95013
    A4        1.88471   0.00005  -0.00019   0.00072   0.00022   1.88492
    A5        1.87910   0.00000   0.00076   0.00048   0.00093   1.88004
    A6        1.89107   0.00012  -0.00024  -0.00007  -0.00028   1.89079
    A7        1.95788   0.00000   0.00245  -0.00419   0.00088   1.95876
    A8        1.90986  -0.00004  -0.00068  -0.00195  -0.00158   1.90828
    A9        1.91679  -0.00009  -0.00054   0.00183   0.00023   1.91703
   A10        1.89908  -0.00009  -0.00350  -0.00037  -0.00367   1.89541
   A11        1.92070   0.00017   0.00119   0.00395   0.00274   1.92344
   A12        1.85664   0.00005   0.00097   0.00094   0.00136   1.85800
   A13        2.29619  -0.00003  -0.00346  -0.00072  -0.00394   2.29225
   A14        2.15514   0.00068  -0.00558   0.00505  -0.00331   2.15183
   A15        1.82895  -0.00066   0.00989  -0.00662   0.00711   1.83606
   A16        1.90979   0.00054  -0.00682   0.00491  -0.00498   1.90481
   A17        2.21989   0.00109   0.01156   0.00789   0.01458   2.23447
   A18        2.15272  -0.00160  -0.00526  -0.01164  -0.01002   2.14270
   A19        1.91275   0.00021  -0.01099   0.00696  -0.00824   1.90450
   A20        2.18334  -0.00021   0.00639  -0.00473   0.00451   2.18785
   A21        2.18702   0.00000   0.00465  -0.00227   0.00376   2.19079
   A22        1.90983  -0.00100   0.00446  -0.00732   0.00139   1.91122
   A23        2.17214   0.00079  -0.00300   0.00673  -0.00026   2.17188
   A24        2.20115   0.00021  -0.00134   0.00054  -0.00108   2.20007
   A25        1.86281   0.00094   0.00300   0.00381   0.00440   1.86721
   A26        2.14947  -0.00228  -0.00347  -0.01733  -0.01086   2.13860
   A27        2.22237   0.00131   0.00578   0.00651   0.00873   2.23111
   A28        1.93981  -0.00018  -0.00334  -0.00081  -0.00362   1.93619
   A29        1.91453   0.00024   0.00378   0.00149   0.00439   1.91892
   A30        1.95096  -0.00018  -0.00054  -0.00166  -0.00129   1.94967
   A31        1.88537   0.00001  -0.00018   0.00040   0.00008   1.88546
   A32        1.89157   0.00008   0.00013  -0.00033  -0.00002   1.89155
   A33        1.87941   0.00004   0.00023   0.00101   0.00058   1.87999
   A34        1.95659   0.00050   0.00191  -0.00114   0.00154   1.95813
   A35        1.90643  -0.00015   0.00011  -0.00220  -0.00090   1.90554
   A36        1.92002  -0.00025  -0.00195   0.00087  -0.00154   1.91848
   A37        1.89829  -0.00017  -0.00298   0.00029  -0.00289   1.89540
   A38        1.92271  -0.00005   0.00230   0.00166   0.00294   1.92566
   A39        1.85690   0.00010   0.00050   0.00056   0.00074   1.85764
   A40        2.28830  -0.00004  -0.00252  -0.00242  -0.00375   2.28456
   A41        2.16357   0.00062  -0.00399   0.00653  -0.00109   2.16248
   A42        1.82768  -0.00057   0.00715  -0.00511   0.00505   1.83272
   A43        1.91167   0.00017  -0.00183   0.00076  -0.00150   1.91017
   A44        2.21776   0.00085   0.00603   0.00612   0.00834   2.22611
   A45        2.15146  -0.00097  -0.00512  -0.00542  -0.00741   2.14405
   A46        1.91239   0.00047  -0.01132   0.00817  -0.00805   1.90434
   A47        2.18217  -0.00015   0.00548  -0.00335   0.00414   2.18631
   A48        2.18850  -0.00031   0.00581  -0.00494   0.00383   2.19234
   A49        1.90934  -0.00108   0.00925  -0.01022   0.00507   1.91441
   A50        2.17207   0.00080  -0.00407   0.00768  -0.00095   2.17112
   A51        2.20165   0.00028  -0.00520   0.00252  -0.00415   2.19751
   A52        1.86335   0.00103  -0.00348   0.00710  -0.00065   1.86270
   A53        2.11065  -0.00241  -0.00483  -0.01990  -0.01331   2.09734
   A54        2.29105   0.00139   0.00984   0.01030   0.01444   2.30549
   A55        1.94875  -0.00013  -0.00003  -0.00149  -0.00064   1.94811
   A56        1.94937  -0.00016  -0.00028  -0.00177  -0.00103   1.94833
   A57        1.91194   0.00044  -0.00170   0.00524   0.00054   1.91248
   A58        1.89913   0.00000  -0.00082  -0.00181  -0.00172   1.89741
   A59        1.87623  -0.00008   0.00143  -0.00006   0.00147   1.87770
   A60        1.87556  -0.00006   0.00154  -0.00002   0.00156   1.87712
   A61        1.98227  -0.00111  -0.00794  -0.00631  -0.00993   1.97234
   A62        1.90912   0.00018   0.00091  -0.00002   0.00075   1.90986
   A63        1.90889   0.00026   0.00141   0.00135   0.00176   1.91065
   A64        1.90268   0.00043   0.00227   0.00190   0.00286   1.90554
   A65        1.90159   0.00044   0.00216   0.00292   0.00317   1.90476
   A66        1.85498  -0.00015   0.00186   0.00062   0.00215   1.85713
   A67        2.31258  -0.00097   0.00056  -0.00673  -0.00158   2.31101
   A68        2.14097   0.00116   0.00029   0.00722   0.00265   2.14362
   A69        1.82963  -0.00019  -0.00085  -0.00047  -0.00107   1.82856
   A70        1.90583   0.00016   0.00811  -0.00267   0.00694   1.91276
   A71        2.24335   0.00002  -0.00150   0.00116  -0.00099   2.24236
   A72        2.13399  -0.00019  -0.00659   0.00150  -0.00594   2.12805
   A73        1.91485  -0.00022  -0.00651   0.00289  -0.00529   1.90956
   A74        2.18312   0.00022   0.00039   0.00010   0.00040   2.18351
   A75        2.18522  -0.00001   0.00612  -0.00298   0.00489   2.19011
   A76        1.90589  -0.00082   0.00893  -0.00807   0.00584   1.91173
   A77        2.16617   0.00082  -0.00090   0.00653   0.00165   2.16781
   A78        2.21112   0.00000  -0.00803   0.00153  -0.00748   2.20364
   A79        1.86858   0.00106  -0.00967   0.00834  -0.00642   1.86216
   A80        2.23409  -0.00178   0.00278  -0.01386  -0.00197   2.23212
   A81        2.18048   0.00071   0.00687   0.00553   0.00835   2.18883
   A82        1.97715  -0.00333   0.00867  -0.01050  -0.00182   1.97532
   A83        2.07974   0.00372   0.02344   0.04133   0.03374   2.11347
   A84        2.18795   0.00054   0.00208   0.00603  -0.00173   2.18621
   A85        2.24950   0.00228   0.02217   0.03016   0.03288   2.28238
   A86        1.74244   0.00039   0.01014   0.01202   0.01346   1.75590
   A87        1.68329  -0.00079  -0.01290  -0.01626  -0.01893   1.66436
   A88        1.75074   0.00045   0.01352   0.01466   0.01829   1.76903
   A89        1.66289  -0.00068  -0.00989  -0.01321  -0.01434   1.64855
   A90        2.48518  -0.00094  -0.01725  -0.01998  -0.02548   2.45971
    D1        3.13052  -0.00010  -0.00189  -0.00058  -0.00210   3.12842
    D2        1.02107   0.00004   0.00139   0.00396   0.00305   1.02412
    D3       -1.01087   0.00006   0.00093   0.00291   0.00219  -1.00867
    D4        1.04720  -0.00015  -0.00237  -0.00140  -0.00302   1.04418
    D5       -1.06224  -0.00001   0.00091   0.00314   0.00212  -1.06012
    D6       -3.09418   0.00001   0.00045   0.00209   0.00127  -3.09291
    D7       -1.06917  -0.00002   0.00115   0.00038   0.00125  -1.06792
    D8        3.10458   0.00012   0.00443   0.00493   0.00639   3.11097
    D9        1.07264   0.00013   0.00397   0.00387   0.00554   1.07817
   D10       -1.63249   0.00026  -0.00125   0.04105   0.01535  -1.61714
   D11        1.41418   0.00000   0.01201   0.00349   0.01351   1.42769
   D12        0.48316   0.00015  -0.00292   0.03565   0.01142   0.49458
   D13       -2.75335  -0.00011   0.01034  -0.00192   0.00958  -2.74377
   D14        2.51110   0.00025  -0.00310   0.03877   0.01246   2.52357
   D15       -0.72541  -0.00001   0.01016   0.00121   0.01063  -0.71478
   D16        3.02726   0.00045  -0.01262   0.01056  -0.00844   3.01882
   D17       -0.07234  -0.00024   0.00943  -0.01984   0.00171  -0.07063
   D18       -0.03248   0.00062  -0.02343   0.04251  -0.00652  -0.03899
   D19       -3.13208  -0.00007  -0.00138   0.01211   0.00363  -3.12845
   D20       -3.04902  -0.00012   0.00280   0.00433   0.00459  -3.04443
   D21        0.10515  -0.00005  -0.00074   0.00841   0.00262   0.10777
   D22        0.01916  -0.00031   0.01255  -0.02461   0.00277   0.02193
   D23       -3.10986  -0.00024   0.00900  -0.02052   0.00080  -3.10906
   D24        0.03440  -0.00068   0.02609  -0.04528   0.00788   0.04227
   D25       -2.79862  -0.00092   0.00906  -0.02566  -0.00127  -2.79989
   D26        3.13595   0.00006   0.00518  -0.01575  -0.00093   3.13503
   D27        0.30294  -0.00018  -0.01185   0.00387  -0.01007   0.29286
   D28        0.00181  -0.00013   0.00345  -0.00319   0.00215   0.00396
   D29       -3.12830  -0.00005  -0.00429   0.00129  -0.00386  -3.13216
   D30        3.13080  -0.00020   0.00702  -0.00730   0.00413   3.13493
   D31        0.00068  -0.00012  -0.00072  -0.00283  -0.00187  -0.00119
   D32       -0.02184   0.00051  -0.01780   0.02936  -0.00620  -0.02804
   D33        2.79427  -0.00008  -0.00219   0.00309  -0.00103   2.79323
   D34        3.10803   0.00043  -0.00992   0.02485  -0.00006   3.10797
   D35       -0.35905  -0.00016   0.00569  -0.00143   0.00510  -0.35395
   D36        1.07039  -0.00158  -0.04132  -0.08888  -0.07748   0.99291
   D37        3.02361   0.00058  -0.00364  -0.04190  -0.01981   3.00380
   D38       -0.71200  -0.00067  -0.02446  -0.06639  -0.05087  -0.76287
   D39       -1.69673  -0.00159  -0.06087  -0.06318  -0.08669  -1.78342
   D40        0.25649   0.00056  -0.02319  -0.01620  -0.02903   0.22746
   D41        2.80407  -0.00068  -0.04401  -0.04070  -0.06009   2.74398
   D42       -1.04660   0.00009   0.00230   0.00180   0.00312  -1.04348
   D43        1.05866   0.00010  -0.00014  -0.00006  -0.00012   1.05854
   D44        3.09078  -0.00001  -0.00058  -0.00017  -0.00062   3.09015
   D45       -3.13039   0.00004   0.00218   0.00085   0.00248  -3.12791
   D46       -1.02512   0.00005  -0.00027  -0.00101  -0.00077  -1.02589
   D47        1.00699  -0.00006  -0.00071  -0.00112  -0.00127   1.00572
   D48        1.06939  -0.00005  -0.00026  -0.00034  -0.00033   1.06907
   D49       -3.10852  -0.00004  -0.00270  -0.00220  -0.00357  -3.11209
   D50       -1.07641  -0.00015  -0.00314  -0.00231  -0.00408  -1.08049
   D51        1.52635  -0.00021  -0.00942  -0.04749  -0.02860   1.49775
   D52       -1.50921  -0.00020  -0.01867  -0.03272  -0.03192  -1.54112
   D53       -0.58362  -0.00022  -0.00877  -0.04420  -0.02651  -0.61014
   D54        2.66400  -0.00021  -0.01802  -0.02943  -0.02983   2.63418
   D55       -2.61255  -0.00021  -0.00895  -0.04597  -0.02738  -2.63993
   D56        0.63508  -0.00021  -0.01820  -0.03120  -0.03069   0.60439
   D57       -3.02735  -0.00050   0.00472  -0.01325  -0.00057  -3.02792
   D58        0.04285   0.00012  -0.01286   0.00924  -0.00928   0.03357
   D59        0.02336  -0.00046   0.01217  -0.02538   0.00209   0.02544
   D60        3.09356   0.00017  -0.00541  -0.00288  -0.00663   3.08693
   D61        3.04560   0.00027  -0.00013   0.00547   0.00208   3.04768
   D62       -0.11198   0.00009  -0.00168  -0.00195  -0.00245  -0.11443
   D63       -0.01345   0.00027  -0.00694   0.01701  -0.00013  -0.01358
   D64        3.11215   0.00009  -0.00849   0.00959  -0.00466   3.10749
   D65       -0.02507   0.00046  -0.01307   0.02460  -0.00317  -0.02824
   D66        2.93484   0.00072  -0.00447   0.01388   0.00113   2.93598
   D67       -3.09854  -0.00023   0.00335   0.00258   0.00429  -3.09424
   D68       -0.13862   0.00004   0.01196  -0.00814   0.00860  -0.13003
   D69       -0.00182   0.00002  -0.00104  -0.00211  -0.00191  -0.00373
   D70        3.12380  -0.00010  -0.00258  -0.00366  -0.00404   3.11976
   D71       -3.12735   0.00020   0.00052   0.00532   0.00264  -3.12471
   D72       -0.00173   0.00008  -0.00102   0.00378   0.00051  -0.00122
   D73        0.01620  -0.00030   0.00852  -0.01360   0.00314   0.01934
   D74       -2.91770  -0.00004   0.00121   0.00312   0.00251  -2.91519
   D75       -3.10908  -0.00018   0.01009  -0.01207   0.00527  -3.10381
   D76        0.24020   0.00008   0.00277   0.00464   0.00464   0.24484
   D77       -0.77249   0.00146   0.05353   0.08397   0.08769  -0.68480
   D78       -2.72203  -0.00069   0.01728   0.03795   0.03179  -2.69024
   D79        1.01942   0.00047   0.03498   0.05974   0.05868   1.07809
   D80        2.13685   0.00158   0.06221   0.06853   0.09020   2.22704
   D81        0.18731  -0.00056   0.02596   0.02251   0.03430   0.22160
   D82       -2.35443   0.00060   0.04366   0.04430   0.06118  -2.29325
   D83       -1.06411   0.00008  -0.00033   0.00012  -0.00013  -1.06424
   D84        3.08921   0.00015   0.00155   0.00203   0.00244   3.09165
   D85        1.06419   0.00007  -0.00197   0.00054  -0.00156   1.06263
   D86        1.06684  -0.00013  -0.00162  -0.00456  -0.00355   1.06328
   D87       -1.06303  -0.00006   0.00027  -0.00265  -0.00099  -1.06401
   D88       -3.08805  -0.00014  -0.00326  -0.00414  -0.00498  -3.09303
   D89       -3.14045  -0.00003  -0.00100  -0.00228  -0.00191   3.14082
   D90        1.01287   0.00004   0.00089  -0.00037   0.00065   1.01352
   D91       -1.01215  -0.00003  -0.00263  -0.00186  -0.00334  -1.01550
   D92       -0.02545   0.00004   0.00028   0.00174   0.00095  -0.02450
   D93        3.11139   0.00010  -0.00002   0.00730   0.00286   3.11425
   D94        2.10798  -0.00017  -0.00231  -0.00120  -0.00276   2.10522
   D95       -1.03836  -0.00010  -0.00261   0.00436  -0.00085  -1.03921
   D96       -2.15780   0.00013   0.00229   0.00217   0.00312  -2.15468
   D97        0.97904   0.00020   0.00199   0.00772   0.00504   0.98407
   D98        3.13877   0.00002   0.00295  -0.00050   0.00273   3.14150
   D99        0.00411   0.00003  -0.00026   0.00223   0.00062   0.00473
   D100       0.00131  -0.00004   0.00321  -0.00536   0.00106   0.00237
   D101      -3.13334  -0.00003  -0.00001  -0.00263  -0.00106  -3.13440
   D102      -3.13860  -0.00006  -0.00066  -0.00364  -0.00208  -3.14068
   D103      -0.00076  -0.00002  -0.00077  -0.00177  -0.00147  -0.00223
   D104      -0.00063  -0.00002  -0.00088   0.00058  -0.00062  -0.00126
   D105       3.13721   0.00002  -0.00100   0.00245  -0.00001   3.13720
   D106      -0.00154   0.00008  -0.00444   0.00825  -0.00111  -0.00264
   D107      -3.13444   0.00007  -0.00011   0.00795   0.00308  -3.13136
   D108       3.13364   0.00008  -0.00144   0.00572   0.00086   3.13450
   D109       0.00074   0.00006   0.00290   0.00543   0.00505   0.00578
   D110      -0.00031   0.00007  -0.00188   0.00461  -0.00005  -0.00036
   D111       3.13932   0.00002  -0.00011   0.00010  -0.00009   3.13922
   D112      -3.13815   0.00003  -0.00175   0.00274  -0.00065  -3.13880
   D113       0.00148  -0.00002   0.00001  -0.00178  -0.00069   0.00078
   D114       0.00112  -0.00009   0.00384  -0.00780   0.00069   0.00181
   D115       3.13436  -0.00010  -0.00034  -0.00764  -0.00342   3.13094
   D116      -3.13844  -0.00004   0.00199  -0.00315   0.00073  -3.13772
   D117      -0.00520  -0.00004  -0.00218  -0.00299  -0.00339  -0.00859
   D118      -1.31616  -0.00148  -0.02342  -0.02625  -0.03399  -1.35014
   D119       1.00123   0.00135   0.00940   0.01759   0.01643   1.01766
   D120       2.97190   0.00009  -0.00124   0.00069  -0.00105   2.97085
   D121       1.83557  -0.00150  -0.01834  -0.02658  -0.02899   1.80658
   D122      -2.13023   0.00134   0.01448   0.01725   0.02143  -2.10880
   D123      -0.15956   0.00007   0.00384   0.00035   0.00395  -0.15561
   D124      -0.80243   0.00045  -0.02477  -0.01903  -0.03291  -0.83533
   D125      -3.07412  -0.00157  -0.04234  -0.04358  -0.05978  -3.13389
   D126       1.21099  -0.00072  -0.03953  -0.03643  -0.05427   1.15671
   D127       2.02466   0.00364   0.08427   0.12692   0.13498   2.15964
   D128      -0.24703   0.00162   0.06669   0.10237   0.10811  -0.13892
   D129      -2.24511   0.00247   0.06951   0.10952   0.11361  -2.13150
         Item               Value     Threshold  Converged?
 Maximum Force            0.003723     0.000450     NO 
 RMS     Force            0.000816     0.000300     NO 
 Maximum Displacement     0.213891     0.001800     NO 
 RMS     Displacement     0.048513     0.001200     NO 
 Predicted change in Energy=-1.509794D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756976   -2.925931    3.048505
      2          6           0       -2.506306   -3.638187    1.688883
      3          6           0       -1.328212   -3.063582    0.955022
      4          6           0       -1.244134   -2.063126   -0.000840
      5          7           0        0.001441   -3.421478    1.231355
      6          6           0        0.837315   -2.641914    0.488376
      7          7           0        0.109116   -1.785168   -0.259090
      8          6           0       -1.587983    3.968648    2.839381
      9          6           0       -1.645987    4.295687    1.320180
     10          6           0       -0.678250    3.465965    0.523381
     11          6           0       -0.805318    2.197766   -0.023311
     12          7           0        0.653159    3.833653    0.282039
     13          6           0        1.288600    2.812799   -0.365840
     14          7           0        0.430773    1.791206   -0.554363
     15          6           0        5.760491    0.222902    2.232582
     16          6           0        6.032450   -0.200618    0.776620
     17          6           0        4.782317   -0.276006   -0.057143
     18          6           0        3.444124   -0.062876    0.241339
     19          7           0        4.796020   -0.610020   -1.419259
     20          6           0        3.519576   -0.595936   -1.902628
     21          7           0        2.665659   -0.266087   -0.911783
     22          1           0       -3.630189   -3.363955    3.545122
     23          1           0       -2.951653   -1.857806    2.901223
     24          1           0       -1.900176   -3.030411    3.725977
     25          1           0       -3.394777   -3.536469    1.057085
     26          1           0       -2.362733   -4.714994    1.852979
     27          1           0       -2.051080   -1.518033   -0.465062
     28          1           0        0.291632   -4.150928    1.874154
     29          1           0        1.911560   -2.714879    0.503003
     30          1           0       -1.829036    2.915325    3.022697
     31          1           0       -2.315823    4.582591    3.382035
     32          1           0       -0.596633    4.175086    3.261306
     33          1           0       -2.658592    4.103853    0.949197
     34          1           0       -1.453806    5.364880    1.160036
     35          1           0       -1.671548    1.555223    0.000827
     36          1           0        1.069649    4.724489    0.532669
     37          1           0        2.316262    2.842350   -0.687380
     38          1           0        5.307162    1.220357    2.285352
     39          1           0        5.102882   -0.490148    2.745053
     40          1           0        6.704027    0.258721    2.786508
     41          1           0        6.532425   -1.180739    0.767891
     42          1           0        6.733003    0.509721    0.312793
     43          1           0        3.004183    0.219496    1.183277
     44          1           0        5.628349   -0.825328   -1.959282
     45          1           0        3.255937   -0.816088   -2.924951
     46          8           0       -0.779988   -0.059867   -2.556239
     47          1           0       -0.979528   -0.849093   -3.087436
     48          1           0       -1.411948    0.670241   -2.700431
     49         29           0        0.708572   -0.091810   -1.099393
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.555222   0.000000
     3  C    2.538304   1.502208   0.000000
     4  C    3.511642   2.632310   1.386236   0.000000
     5  N    3.340130   2.558338   1.404431   2.216952   0.000000
     6  C    4.421974   3.689659   2.255010   2.215120   1.363240
     7  N    4.522831   3.750828   2.274713   1.405431   2.215971
     8  C    6.996106   7.747961   7.284954   6.675881   7.728258
     9  C    7.508207   7.988895   7.375172   6.507003   7.891548
    10  C    7.180090   7.427594   6.575998   5.582641   6.957016
    11  C    6.284687   6.315324   5.377019   4.283487   5.813857
    12  N    8.060666   8.233458   7.207676   6.200948   7.345942
    13  C    7.807526   7.761341   6.566905   5.506597   6.563079
    14  N    6.737491   6.567868   5.379706   4.238818   5.526769
    15  C    9.117463   9.140216   7.917250   7.699277   6.888441
    16  C    9.478544   9.249836   7.899857   7.551295   6.852284
    17  C    8.573686   8.214432   6.792173   6.286102   5.866088
    18  C    7.384505   7.091252   5.682321   5.102883   4.910438
    19  N    9.075908   8.494369   7.011662   6.372354   6.157762
    20  C    8.326926   7.646274   6.144631   5.335015   5.493888
    21  N    7.222439   6.699533   5.221297   4.398368   4.652696
    22  H    1.095899   2.187221   3.478209   4.467578   4.306456
    23  H    1.095665   2.199513   2.806627   3.373388   3.735545
    24  H    1.097265   2.210551   2.829565   3.905790   3.161048
    25  H    2.178371   1.094941   2.122434   2.813398   3.402630
    26  H    2.187568   1.098660   2.145629   3.423494   2.765668
    27  H    3.850405   3.056430   2.219887   1.078792   3.273190
    28  H    3.489087   2.850559   2.156622   3.198920   1.014642
    29  H    5.321593   4.666514   3.289687   3.261448   2.162945
    30  H    5.914559   6.722074   6.346136   5.853962   6.834810
    31  H    7.528862   8.395489   8.082681   7.533786   8.605827
    32  H    7.425417   8.195523   7.632331   7.069381   7.885821
    33  H    7.337209   7.778786   7.289861   6.398039   7.986613
    34  H    8.602448   9.079794   8.431891   7.521095   8.906341
    35  H    5.526955   5.524297   4.728819   3.643506   5.392647
    36  H    8.916357   9.168350   8.159791   7.190963   8.245363
    37  H    8.542110   8.420282   7.131600   6.100119   6.948056
    38  H    9.099694   9.220169   8.009376   7.676419   7.127988
    39  H    8.234227   8.302131   7.154422   7.092164   6.075251
    40  H    9.986052  10.060860   8.883069   8.736907   7.803014
    41  H    9.723161   9.412010   8.085155   7.864122   6.920221
    42  H   10.456937  10.220743   8.841049   8.387647   7.849331
    43  H    6.823763   6.745579   5.440620   4.965953   4.719688
    44  H    9.990202   9.348471   7.867445   7.252494   6.970097
    45  H    8.734343   7.902858   6.412476   5.509644   5.886823
    46  O    6.598178   5.814259   4.653150   3.280022   5.124151
    47  H    6.717318   5.737885   4.622446   3.327307   5.121662
    48  H    6.913162   6.247099   5.225971   3.845419   5.847971
    49  Cu   6.103058   5.539559   4.147353   2.984286   4.125422
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350182   0.000000
     8  C    7.423532   6.751820   0.000000
     9  C    7.415456   6.523134   1.555085   0.000000
    10  C    6.293198   5.367178   2.538536   1.503277   0.000000
    11  C    5.136396   4.093353   3.455951   2.629252   1.386848
    12  N    6.481470   5.670975   3.403079   2.564622   1.402174
    13  C    5.539606   4.748040   4.459166   3.695054   2.255180
    14  N    4.572213   3.602929   4.509338   3.754899   2.279535
    15  C    5.957104   6.494522   8.270362   8.501527   7.409197
    16  C    5.747385   6.218471   8.927976   8.914629   7.651239
    17  C    4.632294   4.914993   8.184599   8.007526   6.645083
    18  C    3.675312   3.786688   6.951627   6.787503   5.433805
    19  N    4.841385   4.969310   8.936203   8.548096   7.096135
    20  C    4.134906   3.968215   8.331220   7.810090   6.325053
    21  N    3.308752   3.044590   7.077972   6.661961   5.212449
    22  H    5.461102   5.563002   7.644328   8.219339   8.030733
    23  H    4.559927   4.400131   5.984228   6.486134   6.258197
    24  H    4.257564   4.633426   7.061893   7.715191   7.345245
    25  H    4.362827   4.132388   7.922617   8.029330   7.529836
    26  H    4.049705   4.376614   8.773760   9.054831   8.457742
    27  H    3.242681   2.186374   6.421641   6.095123   5.263261
    28  H    2.120206   3.190746   8.390002   8.683694   7.796301
    29  H    1.076820   2.166554   7.897784   7.903920   6.701519
    30  H    6.664467   6.051545   1.095993   2.199425   2.806082
    31  H    8.396965   7.725703   1.095971   2.186834   3.478564
    32  H    7.497789   6.958153   1.097002   2.209900   2.829443
    33  H    7.611774   6.618212   2.176530   1.095353   2.123671
    34  H    8.355185   7.455189   2.188074   1.098068   2.147719
    35  H    4.914067   3.794276   3.726794   3.041626   2.215996
    36  H    7.370199   6.627605   3.599337   2.859847   2.153862
    37  H    5.800590   5.144789   5.380494   4.673531   3.289671
    38  H    6.174609   6.521277   7.443324   7.663908   6.631173
    39  H    5.283725   5.969896   8.040985   8.395338   7.349023
    40  H    6.936383   7.546258   9.084260   9.389885   8.360991
    41  H    5.886207   6.532911   9.836070   9.858127   8.581693
    42  H    6.687508   7.033452   9.358773   9.249640   7.981879
    43  H    3.655936   3.805327   6.155227   6.185318   4.953315
    44  H    5.678470   5.854390   9.903778   9.481330   8.021970
    45  H    4.564447   4.236558   8.921030   8.257132   6.760532
    46  O    4.307239   3.007335   6.781925   5.894695   4.682510
    47  H    4.393354   3.171896   7.662115   6.807350   5.634580
    48  H    5.118402   3.781906   6.449806   5.418851   4.329821
    49  Cu   3.006761   1.983159   6.105361   5.536101   4.149028
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.212809   0.000000
    13  C    2.209091   1.365897   0.000000
    14  N    1.405428   2.218246   1.347242   0.000000
    15  C    7.217962   6.551868   5.784217   6.215508   0.000000
    16  C    7.290213   6.742160   5.734981   6.092427   1.540505
    17  C    6.110838   5.835605   4.673549   4.843194   2.539405
    18  C    4.820612   4.793129   3.644785   3.626437   3.067943
    19  N    6.419292   6.309037   5.012721   5.056611   3.867804
    20  C    5.480995   5.710549   4.354129   4.130008   4.774113
    21  N    4.348290   4.720512   3.416706   3.058581   4.438933
    22  H    7.186539   8.988902   8.811492   7.737756  10.137710
    23  H    5.441261   7.228244   7.104083   6.057819   8.982087
    24  H    6.526079   8.092936   7.813729   6.855846   8.455773
    25  H    6.383886   8.444239   8.016978   6.753940   9.966624
    26  H    7.330229   9.200154   8.655811   7.478610   9.513868
    27  H    3.943885   6.042484   5.469864   4.137467   8.445637
    28  H    6.716367   8.149789   7.382751   6.420748   7.011938
    29  H    5.638485   6.672007   5.630115   4.859584   5.141621
    30  H    3.292576   3.809965   4.605687   4.377870   8.091622
    31  H    4.423280   4.357264   5.492778   5.552554   9.249594
    32  H    3.839538   3.248783   4.308842   4.614952   7.555862
    33  H    2.830825   3.389072   4.356199   4.141643   9.358943
    34  H    3.442595   2.748607   4.045023   4.388844   8.923922
    35  H    1.078795   3.267199   3.237039   2.187162   7.873437
    36  H    3.195145   1.014825   2.123634   3.192798   6.719969
    37  H    3.255877   2.165263   1.077195   2.162792   5.220192
    38  H    6.606638   5.701081   5.070851   5.671774   1.096909
    39  H    7.056596   6.675457   5.927551   6.157867   1.097049
    40  H    8.248953   7.460932   6.766643   7.270739   1.094704
    41  H    8.116819   7.742476   6.688153   6.914547   2.170578
    42  H    7.732318   6.929211   5.950314   6.489397   2.171091
    43  H    4.458890   4.404733   3.473933   3.480245   2.949286
    44  H    7.367438   7.175106   5.882894   5.986221   4.322959
    45  H    5.830662   6.219270   4.856777   4.516549   5.826872
    46  O    3.393121   5.026851   4.162825   2.983273   8.111142
    47  H    4.324646   5.995594   5.095188   3.921299   8.653301
    48  H    3.141385   4.813208   4.163392   3.042662   8.716571
    49  Cu   2.948215   4.161813   3.051440   1.979894   6.059950
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504553   0.000000
    18  C    2.646683   1.387542   0.000000
    19  N    2.553088   1.402538   2.210108   0.000000
    20  C    3.694480   2.258911   2.210529   1.364973   0.000000
    21  N    3.766998   2.282706   1.406056   2.216813   1.348981
    22  H   10.537452   9.658260   8.476910  10.160228   9.405267
    23  H    9.379463   8.430202   7.155608   8.958235   8.157580
    24  H    8.923732   8.158091   7.036371   8.784691   8.184227
    25  H   10.003957   8.873386   7.713744   9.043536   8.075575
    26  H    9.592562   8.625829   7.613093   8.877280   8.103875
    27  H    8.283769   6.957323   5.728329   6.972644   5.826584
    28  H    7.054539   6.237882   5.414467   6.608639   6.109146
    29  H    4.835091   3.808295   3.074141   4.055322   3.586460
    30  H    8.749682   7.961155   6.664222   8.720689   8.074369
    31  H    9.967996   9.263774   8.038740  10.029654   9.423200
    32  H    8.322571   7.730292   6.588493   8.595675   8.146903
    33  H    9.700128   8.692699   7.423331   9.132438   8.269866
    34  H    9.336264   8.496491   7.368465   9.022889   8.345404
    35  H    7.939548   6.708884   5.370865   6.966661   5.932824
    36  H    6.996112   6.255936   5.351810   6.793589   6.343480
    37  H    5.021256   4.025267   3.251913   4.313202   3.840131
    38  H    2.195788   2.828754   3.048866   4.163615   4.902403
    39  H    2.196054   2.828590   3.033583   4.177324   4.911108
    40  H    2.168331   3.473508   4.148286   4.699328   5.732291
    41  H    1.100312   2.135908   3.326330   2.850342   4.068283
    42  H    1.100223   2.135274   3.339116   2.829439   4.056683
    43  H    3.084196   2.223943   1.077278   3.266798   3.233166
    44  H    2.835264   2.153058   3.192946   1.015260   2.121969
    45  H    4.667918   3.293303   3.260082   2.163660   1.078479
    46  O    7.585319   6.101756   5.066515   5.717277   4.381875
    47  H    8.032390   6.535285   5.591742   6.016388   4.659377
    48  H    8.262406   6.800828   5.724763   6.466787   5.153603
    49  Cu   5.645790   4.208991   3.046580   4.132564   2.966660
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.312550   0.000000
    23  H    6.973290   1.772992   0.000000
    24  H    7.070866   1.771131   1.777871   0.000000
    25  H    7.162452   2.505096   2.532806   3.100469   0.000000
    26  H    7.260951   2.509003   3.099865   2.561230   1.757123
    27  H    4.900465   4.688559   3.501192   4.458123   2.862959
    28  H    5.337549   4.334990   4.102704   3.080395   3.825542
    29  H    2.926921   6.355058   5.489706   5.001645   5.398076
    30  H    6.767851   6.553353   4.904876   5.987607   6.923931
    31  H    8.170785   8.056163   6.489544   7.632094   8.514027
    32  H    6.912397   8.131431   6.486260   7.337188   8.494485
    33  H    7.134933   7.965613   6.279942   7.693076   7.676466
    34  H    7.278064   9.306871   7.579082   8.790006   9.111091
    35  H    4.791805   6.371547   4.658297   5.912448   5.478186
    36  H    5.435029   9.827832   8.068924   8.896941   9.404762
    37  H    3.136052   9.580844   7.919626   8.470265   8.737760
    38  H    4.405534  10.123200   8.835294   8.490592   9.992986
    39  H    4.400308   9.228510   8.171317   7.513852   9.183654
    40  H    5.501018  10.977035   9.885596   9.259228  10.926125
    41  H    4.313905  10.759097   9.744602   9.125805  10.206979
    42  H    4.317957  11.526017  10.300375   9.935499  10.931493
    43  H    2.177077   7.901539   6.537469   6.409365   7.420908
    44  H    3.191793  11.066328   9.914987   9.688305   9.892702
    45  H    2.168819   9.786327   8.576926   8.701929   8.215174
    46  O    3.823512   7.501149   6.142687   7.038834   5.655085
    47  H    4.284944   7.572408   6.385203   7.213068   5.498407
    48  H    4.550038   7.759011   6.335632   7.431817   5.978874
    49  Cu   1.973768   7.148657   5.702711   6.222952   5.775252
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.961187   0.000000
    28  H    2.713720   4.229937   0.000000
    29  H    4.908409   4.251131   2.562510   0.000000
    30  H    7.737883   5.645213   7.466480   7.213884   0.000000
    31  H    9.422595   7.217192   9.238338   8.911379   1.773658
    32  H    9.172569   6.957933   8.487386   7.833957   1.778412
    33  H    8.869973   5.828791   8.814805   8.220735   2.529855
    34  H   10.144465   7.097335   9.700883   8.777237   3.100101
    35  H    6.574483   3.131453   6.318511   5.596840   3.317586
    36  H   10.130563   7.050071   9.009879   7.486915   4.227966
    37  H    9.244451   6.175439   7.717935   5.697683   5.563587
    38  H    9.707864   8.319092   7.360389   5.494812   7.371697
    39  H    8.624415   7.908259   6.108019   4.490072   7.728249
    40  H   10.383422   9.506917   7.835573   6.084770   8.940162
    41  H    9.632872   8.678162   6.999524   4.876079   9.579975
    42  H   10.601992   9.048589   8.102515   5.803493   9.297259
    43  H    7.321303   5.593899   5.189975   3.204240   5.831893
    44  H    9.670586   7.854055   7.364468   4.842290   9.717263
    45  H    8.342634   5.891368   6.552837   4.142901   8.669194
    46  O    6.604278   2.848674   6.124829   4.863382   6.409118
    47  H    6.423874   2.910766   6.093877   4.973007   7.226773
    48  H    7.116058   3.192790   6.860953   5.724223   6.161864
    49  Cu   6.286751   3.170515   5.048985   3.300810   5.698592
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770947   0.000000
    33  H    2.503075   3.098806   0.000000
    34  H    2.508452   2.562361   1.756744   0.000000
    35  H    4.583952   4.318547   2.892953   3.988065   0.000000
    36  H    4.427239   3.244040   3.802430   2.677969   4.223893
    37  H    6.406621   5.084610   5.386924   4.897909   4.246523
    38  H    8.403407   6.673657   8.576311   8.009626   7.350754
    39  H    9.009752   7.383454   9.196219   8.932178   7.589942
    40  H   10.020390   8.298372  10.286855   9.760559   8.921390
    41  H   10.878475   9.258803  10.603517  10.333383   8.682111
    42  H   10.387001   8.709316  10.075954   9.555849   8.475074
    43  H    7.223130   5.738534   6.870957   6.808024   5.004479
    44  H   10.994778   9.539868  10.071220   9.909881   7.924491
    45  H    9.998416   8.833113   8.613739   8.779132   6.201887
    46  O    7.692484   7.198074   5.757933   6.610038   3.153091
    47  H    8.552365   8.105277   6.606462   7.541845   3.974544
    48  H    7.288338   6.963547   5.163680   6.078206   2.854362
    49  Cu   7.147041   6.239043   5.756571   6.289386   3.096478
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.566127   0.000000
    38  H    5.771252   4.518128   0.000000
    39  H    6.953708   5.536461   1.782943   0.000000
    40  H    7.534526   6.164051   1.768370   1.768103   0.000000
    41  H    8.047917   6.006587   3.093415   2.535681   2.485217
    42  H    7.063016   5.094027   2.535550   3.094014   2.486586
    43  H    4.945774   3.294231   2.742263   2.710586   4.032460
    44  H    7.602108   5.102894   4.722807   4.745443   4.985456
    45  H    6.887161   4.390203   5.958346   5.972134   6.757611
    46  O    5.987702   4.637053   7.882472   7.930763   9.200920
    47  H    6.954791   5.499932   8.524784   8.434600   9.734859
    48  H    5.748756   4.761301   8.384933   8.569878   9.805351
    49  Cu   5.098112   3.371012   5.858781   5.852214   7.153222
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.762101   0.000000
    43  H    3.818598   3.840061   0.000000
    44  H    2.895021   2.857436   4.225350   0.000000
    45  H    4.950296   4.932620   4.244213   2.561433   0.000000
    46  O    8.110338   8.062308   5.327473   6.481441   4.122682
    47  H    8.450028   8.537626   5.937240   6.703531   4.238709
    48  H    8.863884   8.685938   5.898183   7.235455   4.903951
    49  Cu   6.212067   6.216903   3.252280   5.047937   3.216568
                   46         47         48         49
    46  O    0.000000
    47  H    0.972042   0.000000
    48  H    0.976331   1.626387   0.000000
    49  Cu   2.083082   2.715782   2.764172   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.431024   -2.517628    2.082453
      2          6           0       -3.995330   -3.270562    0.793276
      3          6           0       -2.641300   -2.834401    0.310581
      4          6           0       -2.264266   -1.861395   -0.601973
      5          7           0       -1.438078   -3.328032    0.840686
      6          6           0       -0.393862   -2.651802    0.283238
      7          7           0       -0.864849   -1.732471   -0.586241
      8          6           0       -2.513272    4.210023    2.162673
      9          6           0       -2.235866    4.521109    0.664487
     10          6           0       -1.224641    3.582585    0.067461
     11          6           0       -1.376518    2.327937   -0.503623
     12          7           0        0.159759    3.803271    0.096179
     13          6           0        0.797383    2.712059   -0.421862
     14          7           0       -0.110801    1.785121   -0.783869
     15          6           0        4.367367   -0.304116    2.986229
     16          6           0        4.873645   -0.773527    1.609097
     17          6           0        3.811283   -0.726569    0.544737
     18          6           0        2.471140   -0.368302    0.575321
     19          7           0        4.056970   -1.078261   -0.790577
     20          6           0        2.909580   -0.934878   -1.515899
     21          7           0        1.917641   -0.502871   -0.710184
     22          1           0       -5.426625   -2.853597    2.393737
     23          1           0       -4.477547   -1.436910    1.908195
     24          1           0       -3.740482   -2.703647    2.914643
     25          1           0       -4.726022   -3.083310   -0.000400
     26          1           0       -4.002850   -4.354250    0.973877
     27          1           0       -2.901067   -1.239766   -1.211772
     28          1           0       -1.359762   -4.075590    1.522244
     29          1           0        0.642412   -2.838456    0.508709
     30          1           0       -2.896918    3.190865    2.286502
     31          1           0       -3.263757    4.905101    2.556109
     32          1           0       -1.608060    4.315408    2.773327
     33          1           0       -3.170257    4.433185    0.099701
     34          1           0       -1.902714    5.561555    0.553869
     35          1           0       -2.294207    1.781591   -0.655787
     36          1           0        0.611612    4.647993    0.431054
     37          1           0        1.865374    2.627809   -0.534319
     38          1           0        4.021837    0.736527    2.956555
     39          1           0        3.549362   -0.936255    3.353358
     40          1           0        5.181757   -0.361520    3.715510
     41          1           0        5.257822   -1.801312    1.691277
     42          1           0        5.723640   -0.148005    1.298097
     43          1           0        1.887208   -0.028199    1.414297
     44          1           0        4.951400   -1.388085   -1.157669
     45          1           0        2.830278   -1.139328   -2.571848
     46          8           0       -1.094808    0.046883   -2.999761
     47          1           0       -1.269144   -0.723636   -3.566128
     48          1           0       -1.604262    0.838103   -3.259858
     49         29           0        0.065829   -0.123857   -1.278424
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1937654      0.1693324      0.1208870
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2220.9303762881 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13204 LenP2D=   51977.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.63D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994   -0.001053   -0.001091   -0.003103 Ang=  -0.40 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.58310884     A.U. after   17 cycles
            NFock= 17  Conv=0.93D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13204 LenP2D=   51977.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000598883   -0.000639261    0.000034094
      3        6          -0.002119799   -0.002617096    0.000090894
      4        6          -0.000723671    0.001192578    0.004876561
      5        7          -0.002472647    0.003629345   -0.002941597
      6        6           0.001530015    0.001654778   -0.001407176
      7        7           0.004763656   -0.003994924   -0.002551685
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000467747    0.000023832    0.000154442
     10        6          -0.002207302    0.000946082    0.000154974
     11        6          -0.000913164    0.000618438    0.004449424
     12        7          -0.002257947   -0.004227927   -0.001546590
     13        6           0.003161734   -0.000843818   -0.001932892
     14        7           0.002724759    0.005037990   -0.001930240
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000164289   -0.000067446   -0.000344583
     17        6          -0.000491991    0.000276050    0.000083507
     18        6          -0.001215033    0.000969265    0.004044950
     19        7          -0.002763679    0.000236259   -0.000286805
     20        6          -0.000534183   -0.001050591   -0.003591163
     21        7           0.005984891   -0.000047994   -0.002219973
     22        1           0.000463358    0.000010222   -0.000403533
     23        1          -0.000104311    0.000537288    0.000056100
     24        1          -0.000115391    0.000001569    0.000011731
     25        1          -0.000434082   -0.000212907   -0.000132482
     26        1          -0.000046239    0.000357212   -0.000005183
     27        1           0.000810505   -0.000786311    0.000142350
     28        1          -0.000278444   -0.000145312    0.000017228
     29        1           0.000354325    0.000458595   -0.000080388
     30        1          -0.000006789   -0.000243594    0.000241694
     31        1           0.000290780   -0.000215445   -0.000491629
     32        1          -0.000032076   -0.000049107   -0.000093727
     33        1          -0.000366633    0.000289282   -0.000066161
     34        1           0.000214989   -0.000198794    0.000013908
     35        1          -0.000129063    0.000303427   -0.000489124
     36        1           0.000059826   -0.000111681   -0.000030845
     37        1           0.000394531   -0.000247147    0.000152324
     38        1           0.000074096    0.000073532   -0.000001423
     39        1           0.000072179   -0.000053912    0.000019038
     40        1          -0.000453879    0.000124467    0.000289072
     41        1          -0.000072560    0.000383297   -0.000051908
     42        1          -0.000147956   -0.000301139    0.000186024
     43        1           0.000301573   -0.000041782    0.000278994
     44        1          -0.000362457   -0.000070096   -0.000446213
     45        1           0.000193063   -0.000160232   -0.000278767
     46        8           0.003384684    0.000780495    0.010532155
     47        1          -0.002708474   -0.002544323   -0.003863488
     48        1           0.002053723    0.001071839   -0.003310996
     49       29          -0.005089417   -0.000280382    0.001169700
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010532155 RMS     0.001852316

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004733100 RMS     0.001035499
 Search for a local minimum.
 Step number   5 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    4    5
 DE= -1.61D-03 DEPred=-1.51D-03 R= 1.07D+00
 TightC=F SS=  1.41D+00  RLast= 3.39D-01 DXNew= 1.6536D+00 1.0168D+00
 Trust test= 1.07D+00 RLast= 3.39D-01 DXMaxT set to 1.02D+00
 ITU=  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00633   0.00718
     Eigenvalues ---    0.00756   0.01023   0.01373   0.01401   0.01461
     Eigenvalues ---    0.01572   0.01816   0.01821   0.01834   0.01845
     Eigenvalues ---    0.01874   0.01907   0.01910   0.01931   0.01973
     Eigenvalues ---    0.02019   0.02092   0.02127   0.02140   0.02236
     Eigenvalues ---    0.02266   0.02281   0.02288   0.02434   0.03655
     Eigenvalues ---    0.03942   0.03951   0.04064   0.04638   0.05248
     Eigenvalues ---    0.05291   0.05354   0.05357   0.05375   0.05401
     Eigenvalues ---    0.05424   0.05549   0.05554   0.05588   0.08219
     Eigenvalues ---    0.08581   0.09340   0.09365   0.09461   0.10537
     Eigenvalues ---    0.12377   0.12753   0.12828   0.12852   0.12957
     Eigenvalues ---    0.13305   0.14465   0.15565   0.15934   0.15980
     Eigenvalues ---    0.15994   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16007
     Eigenvalues ---    0.16140   0.16921   0.17938   0.21729   0.21958
     Eigenvalues ---    0.22621   0.22643   0.22765   0.23049   0.23364
     Eigenvalues ---    0.23477   0.23561   0.24588   0.24737   0.24993
     Eigenvalues ---    0.27159   0.27278   0.28061   0.30366   0.31753
     Eigenvalues ---    0.31905   0.32084   0.33689   0.33709   0.33783
     Eigenvalues ---    0.33807   0.33912   0.33943   0.34021   0.34024
     Eigenvalues ---    0.34089   0.34092   0.34140   0.34171   0.34218
     Eigenvalues ---    0.34274   0.34510   0.36142   0.36208   0.36286
     Eigenvalues ---    0.36342   0.36350   0.36378   0.39464   0.40036
     Eigenvalues ---    0.40371   0.42690   0.42895   0.42998   0.45328
     Eigenvalues ---    0.45415   0.45526   0.45541   0.45559   0.46709
     Eigenvalues ---    0.47905   0.49392   0.49522   0.49744   0.53053
     Eigenvalues ---    0.54419   0.54593   0.627211000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.89321210D-03 EMin= 2.29992612D-03
 Quartic linear search produced a step of  0.70885.
 Iteration  1 RMS(Cart)=  0.05965654 RMS(Int)=  0.00198286
 Iteration  2 RMS(Cart)=  0.00292490 RMS(Int)=  0.00092322
 Iteration  3 RMS(Cart)=  0.00000662 RMS(Int)=  0.00092321
 New curvilinear step failed, DQL= 1.30D-05 SP=-4.08D-04.
 ITry= 1 IFail=1 DXMaxC= 2.93D-01 DCOld= 1.00D+10 DXMaxT= 1.02D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05702630 RMS(Int)=  0.00181879
 Iteration  2 RMS(Cart)=  0.00265444 RMS(Int)=  0.00086955
 Iteration  3 RMS(Cart)=  0.00000532 RMS(Int)=  0.00086954
 New curvilinear step failed, DQL= 1.32D-05 SP=-3.15D-04.
 ITry= 2 IFail=1 DXMaxC= 2.79D-01 DCOld= 1.00D+10 DXMaxT= 1.02D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05440462 RMS(Int)=  0.00166316
 Iteration  2 RMS(Cart)=  0.00239765 RMS(Int)=  0.00081826
 Iteration  3 RMS(Cart)=  0.00000420 RMS(Int)=  0.00081825
 New curvilinear step failed, DQL= 1.37D-05 SP=-2.48D-04.
 ITry= 3 IFail=1 DXMaxC= 2.64D-01 DCOld= 1.00D+10 DXMaxT= 1.02D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05179273 RMS(Int)=  0.00151601
 Iteration  2 RMS(Cart)=  0.00215452 RMS(Int)=  0.00076934
 Iteration  3 RMS(Cart)=  0.00000325 RMS(Int)=  0.00076933
 New curvilinear step failed, DQL= 1.44D-05 SP=-1.81D-04.
 ITry= 4 IFail=1 DXMaxC= 2.50D-01 DCOld= 1.00D+10 DXMaxT= 1.02D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04919211 RMS(Int)=  0.00137737
 Iteration  2 RMS(Cart)=  0.00192506 RMS(Int)=  0.00072280
 Iteration  3 RMS(Cart)=  0.00000245 RMS(Int)=  0.00072280
 New curvilinear step failed, DQL= 1.50D-05 SP=-1.22D-04.
 ITry= 5 IFail=1 DXMaxC= 2.36D-01 DCOld= 1.00D+10 DXMaxT= 1.02D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04660471 RMS(Int)=  0.00124730
 Iteration  2 RMS(Cart)=  0.00170936 RMS(Int)=  0.00067865
 Iteration  3 RMS(Cart)=  0.00000179 RMS(Int)=  0.00067865
 Iteration  4 RMS(Cart)=  0.00000138 RMS(Int)=  0.00067865
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00067865
 ITry= 6 IFail=0 DXMaxC= 2.22D-01 DCOld= 1.00D+10 DXMaxT= 1.02D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20993  -0.00011   0.00000   0.00000   0.00000  -5.20993
    Y1       -5.52921   0.00009   0.00000   0.00000   0.00000  -5.52921
    Z1        5.76084  -0.00015   0.00000   0.00000   0.00000   5.76084
    X8       -3.00085   0.00035   0.00000   0.00000   0.00000  -3.00085
    Y8        7.49966  -0.00016   0.00000   0.00000   0.00000   7.49966
    Z8        5.36565  -0.00009   0.00000   0.00000   0.00000   5.36565
   X15       10.88575  -0.00069   0.00000   0.00000   0.00000  10.88575
   Y15        0.42122  -0.00011   0.00000   0.00000   0.00000   0.42122
   Z15        4.21897  -0.00126   0.00000   0.00000   0.00000   4.21897
    R1        2.93894  -0.00001  -0.00020   0.00028   0.00001   2.93896
    R2        2.07095  -0.00056   0.00145  -0.00130   0.00072   2.07167
    R3        2.07051   0.00053  -0.00160   0.00137  -0.00096   2.06955
    R4        2.07353  -0.00008   0.00053  -0.00029   0.00047   2.07400
    R5        2.83876   0.00044  -0.00019   0.00090   0.00033   2.83909
    R6        2.06914   0.00041  -0.00063   0.00096  -0.00015   2.06898
    R7        2.07617  -0.00036   0.00108  -0.00102   0.00057   2.07674
    R8        2.61961  -0.00187   0.00030  -0.00286  -0.00121   2.61839
    R9        2.65399  -0.00074   0.00306  -0.00121   0.00252   2.65651
   R10        2.65588   0.00247  -0.00549   0.00421  -0.00340   2.65248
   R11        2.03862  -0.00106   0.00223  -0.00222   0.00112   2.03974
   R12        2.57615   0.00141   0.00083   0.00216   0.00202   2.57817
   R13        1.91740   0.00004  -0.00148   0.00030  -0.00133   1.91607
   R14        2.55147  -0.00353   0.00179  -0.00448  -0.00045   2.55102
   R15        2.03489   0.00032  -0.00011   0.00058   0.00018   2.03508
   R16        3.74763  -0.00070  -0.01436  -0.00817  -0.01844   3.72919
   R17        2.93869  -0.00018   0.00030  -0.00034   0.00015   2.93883
   R18        2.07113   0.00028  -0.00023   0.00069   0.00008   2.07121
   R19        2.07108  -0.00056   0.00144  -0.00133   0.00068   2.07176
   R20        2.07303  -0.00007   0.00020  -0.00030   0.00018   2.07321
   R21        2.84078   0.00025   0.00072   0.00025   0.00094   2.84172
   R22        2.06992   0.00031  -0.00036   0.00078   0.00003   2.06995
   R23        2.07505  -0.00016   0.00055  -0.00052   0.00029   2.07534
   R24        2.62076  -0.00257   0.00115  -0.00380  -0.00085   2.61992
   R25        2.64972   0.00082   0.00068   0.00099   0.00126   2.65099
   R26        2.65587   0.00294  -0.00391   0.00512  -0.00136   2.65451
   R27        2.03863  -0.00009  -0.00018  -0.00012  -0.00024   2.03839
   R28        2.58117   0.00039   0.00122   0.00065   0.00169   2.58286
   R29        1.91774  -0.00008  -0.00122   0.00012  -0.00116   1.91658
   R30        2.54592  -0.00231   0.00034  -0.00278  -0.00104   2.54487
   R31        2.03560   0.00032   0.00029   0.00050   0.00054   2.03614
   R32        3.74146   0.00080  -0.01418   0.00206  -0.01313   3.72832
   R33        2.91113   0.00148  -0.00200   0.00445   0.00009   2.91122
   R34        2.07286   0.00004  -0.00035   0.00010  -0.00018   2.07268
   R35        2.07312   0.00000  -0.00030  -0.00003  -0.00017   2.07295
   R36        2.06869  -0.00024   0.00097  -0.00055   0.00050   2.06919
   R37        2.84319   0.00076  -0.00184   0.00182  -0.00074   2.84245
   R38        2.07929  -0.00037   0.00067  -0.00092   0.00021   2.07950
   R39        2.07912  -0.00037   0.00061  -0.00093   0.00014   2.07926
   R40        2.62208  -0.00121  -0.00171  -0.00173  -0.00220   2.61987
   R41        2.65041   0.00275  -0.00083   0.00471   0.00143   2.65184
   R42        2.65706   0.00128  -0.00378   0.00190  -0.00255   2.65451
   R43        2.03576   0.00011   0.00020   0.00011   0.00025   2.03601
   R44        2.57943  -0.00126   0.00309  -0.00147   0.00217   2.58160
   R45        1.91856  -0.00004  -0.00117   0.00005  -0.00115   1.91742
   R46        2.54920  -0.00002  -0.00164   0.00011  -0.00161   2.54760
   R47        2.03803   0.00025  -0.00027   0.00043  -0.00005   2.03798
   R48        3.72988   0.00096   0.00946   0.00649   0.01294   3.74282
   R49        1.83689   0.00473  -0.01069   0.00848  -0.00645   1.83044
   R50        1.84500  -0.00004   0.00454  -0.00013   0.00447   1.84947
   R51        3.93645  -0.00431   0.02127  -0.00983   0.01636   3.95281
    A1        1.91935  -0.00043   0.00346  -0.00244   0.00226   1.92162
    A2        1.93648   0.00026  -0.00280   0.00155  -0.00203   1.93445
    A3        1.95013   0.00011  -0.00117   0.00069  -0.00090   1.94923
    A4        1.88492   0.00009   0.00015   0.00038   0.00043   1.88535
    A5        1.88004   0.00007   0.00066  -0.00043   0.00044   1.88048
    A6        1.89079  -0.00010  -0.00020   0.00022  -0.00012   1.89067
    A7        1.95876  -0.00077   0.00062  -0.00331  -0.00088   1.95788
    A8        1.90828   0.00009  -0.00112  -0.00005  -0.00126   1.90702
    A9        1.91703   0.00026   0.00017   0.00142   0.00088   1.91791
   A10        1.89541   0.00041  -0.00260   0.00201  -0.00164   1.89377
   A11        1.92344   0.00019   0.00194   0.00043   0.00211   1.92555
   A12        1.85800  -0.00016   0.00096  -0.00035   0.00081   1.85881
   A13        2.29225   0.00089  -0.00279   0.00147  -0.00220   2.29005
   A14        2.15183   0.00203  -0.00234   0.00676   0.00121   2.15305
   A15        1.83606  -0.00294   0.00504  -0.00889   0.00054   1.83660
   A16        1.90481   0.00167  -0.00353   0.00556  -0.00069   1.90413
   A17        2.23447  -0.00076   0.01034  -0.00057   0.01000   2.24447
   A18        2.14270  -0.00086  -0.00710  -0.00392  -0.00911   2.13359
   A19        1.90450   0.00314  -0.00584   0.01001  -0.00082   1.90368
   A20        2.18785  -0.00185   0.00319  -0.00652  -0.00007   2.18777
   A21        2.19079  -0.00128   0.00267  -0.00352   0.00090   2.19168
   A22        1.91122  -0.00198   0.00099  -0.00642  -0.00228   1.90894
   A23        2.17188   0.00141  -0.00019   0.00509   0.00238   2.17426
   A24        2.20007   0.00057  -0.00077   0.00132  -0.00009   2.19999
   A25        1.86721   0.00016   0.00312   0.00050   0.00337   1.87058
   A26        2.13860  -0.00168  -0.00770  -0.01194  -0.01395   2.12466
   A27        2.23111   0.00143   0.00619   0.00853   0.01072   2.24183
   A28        1.93619   0.00037  -0.00257   0.00204  -0.00154   1.93465
   A29        1.91892  -0.00040   0.00311  -0.00220   0.00206   1.92098
   A30        1.94967  -0.00008  -0.00092  -0.00048  -0.00124   1.94843
   A31        1.88546   0.00003   0.00006   0.00017   0.00024   1.88569
   A32        1.89155  -0.00011  -0.00002  -0.00016  -0.00016   1.89139
   A33        1.87999   0.00019   0.00041   0.00065   0.00072   1.88071
   A34        1.95813  -0.00003   0.00109  -0.00139   0.00064   1.95877
   A35        1.90554  -0.00016  -0.00064  -0.00013  -0.00085   1.90468
   A36        1.91848   0.00017  -0.00109   0.00103  -0.00058   1.91790
   A37        1.89540   0.00026  -0.00205   0.00237  -0.00092   1.89449
   A38        1.92566  -0.00022   0.00209  -0.00159   0.00122   1.92688
   A39        1.85764  -0.00004   0.00052  -0.00020   0.00045   1.85809
   A40        2.28456   0.00045  -0.00266   0.00033  -0.00265   2.28190
   A41        2.16248   0.00167  -0.00077   0.00584   0.00238   2.16486
   A42        1.83272  -0.00212   0.00358  -0.00618   0.00042   1.83315
   A43        1.91017   0.00026  -0.00106   0.00070  -0.00061   1.90956
   A44        2.22611  -0.00014   0.00591   0.00112   0.00641   2.23252
   A45        2.14405  -0.00005  -0.00525  -0.00039  -0.00551   2.13854
   A46        1.90434   0.00336  -0.00571   0.01039  -0.00049   1.90385
   A47        2.18631  -0.00158   0.00293  -0.00477   0.00053   2.18683
   A48        2.19234  -0.00178   0.00272  -0.00558  -0.00009   2.19225
   A49        1.91441  -0.00313   0.00359  -0.00980  -0.00137   1.91304
   A50        2.17112   0.00170  -0.00067   0.00530   0.00200   2.17312
   A51        2.19751   0.00143  -0.00294   0.00451  -0.00066   2.19685
   A52        1.86270   0.00165  -0.00046   0.00521   0.00213   1.86484
   A53        2.09734  -0.00235  -0.00943  -0.01376  -0.01666   2.08068
   A54        2.30549   0.00068   0.01024   0.00728   0.01424   2.31974
   A55        1.94811  -0.00012  -0.00045  -0.00064  -0.00080   1.94731
   A56        1.94833  -0.00012  -0.00073  -0.00076  -0.00115   1.94719
   A57        1.91248   0.00073   0.00038   0.00359   0.00233   1.91480
   A58        1.89741   0.00008  -0.00122   0.00019  -0.00130   1.89610
   A59        1.87770  -0.00029   0.00104  -0.00122   0.00048   1.87819
   A60        1.87712  -0.00029   0.00110  -0.00123   0.00053   1.87764
   A61        1.97234   0.00067  -0.00704   0.00214  -0.00541   1.96692
   A62        1.90986  -0.00022   0.00053  -0.00079  -0.00004   1.90983
   A63        1.91065  -0.00015   0.00125  -0.00012   0.00100   1.91165
   A64        1.90554  -0.00020   0.00203  -0.00037   0.00168   1.90722
   A65        1.90476  -0.00016   0.00225   0.00035   0.00227   1.90704
   A66        1.85713   0.00002   0.00152  -0.00142   0.00087   1.85799
   A67        2.31101  -0.00120  -0.00112  -0.00475  -0.00291   2.30809
   A68        2.14362   0.00111   0.00188   0.00411   0.00338   2.14699
   A69        1.82856   0.00010  -0.00076   0.00065  -0.00046   1.82810
   A70        1.91276  -0.00216   0.00492  -0.00658   0.00152   1.91428
   A71        2.24236   0.00068  -0.00070   0.00138   0.00004   2.24240
   A72        2.12805   0.00148  -0.00421   0.00521  -0.00155   2.12650
   A73        1.90956   0.00159  -0.00375   0.00493  -0.00120   1.90836
   A74        2.18351  -0.00024   0.00028  -0.00002   0.00023   2.18374
   A75        2.19011  -0.00135   0.00347  -0.00490   0.00098   2.19109
   A76        1.91173  -0.00283   0.00414  -0.00921  -0.00032   1.91141
   A77        2.16781   0.00114   0.00117   0.00326   0.00273   2.17054
   A78        2.20364   0.00169  -0.00531   0.00594  -0.00241   2.20123
   A79        1.86216   0.00330  -0.00455   0.01021   0.00046   1.86262
   A80        2.23212  -0.00320  -0.00139  -0.01293  -0.00701   2.22511
   A81        2.18883  -0.00011   0.00592   0.00273   0.00651   2.19534
   A82        1.97532  -0.00213  -0.00129  -0.00760  -0.01128   1.96404
   A83        2.11347   0.00250   0.02391   0.02129   0.02837   2.14185
   A84        2.18621  -0.00011  -0.00123  -0.00326  -0.00905   2.17717
   A85        2.28238   0.00203   0.02330   0.02343   0.03385   2.31623
   A86        1.75590  -0.00034   0.00954   0.00459   0.01022   1.76613
   A87        1.66436  -0.00029  -0.01342  -0.01031  -0.01798   1.64638
   A88        1.76903   0.00004   0.01296   0.00621   0.01494   1.78397
   A89        1.64855  -0.00061  -0.01017  -0.00924  -0.01401   1.63454
   A90        2.45971  -0.00011  -0.01806  -0.00894  -0.02278   2.43693
    D1        3.12842   0.00011  -0.00149   0.00246  -0.00023   3.12819
    D2        1.02412   0.00002   0.00216   0.00211   0.00326   1.02738
    D3       -1.00867   0.00001   0.00155   0.00174   0.00250  -1.00617
    D4        1.04418   0.00011  -0.00214   0.00258  -0.00093   1.04325
    D5       -1.06012   0.00002   0.00150   0.00223   0.00256  -1.05756
    D6       -3.09291   0.00001   0.00090   0.00186   0.00180  -3.09111
    D7       -1.06792  -0.00001   0.00089   0.00075   0.00124  -1.06667
    D8        3.11097  -0.00010   0.00453   0.00039   0.00473   3.11570
    D9        1.07817  -0.00011   0.00392   0.00003   0.00398   1.08215
   D10       -1.61714   0.00034   0.01088   0.02769   0.02481  -1.59234
   D11        1.42769  -0.00008   0.00958   0.01681   0.01809   1.44578
   D12        0.49458   0.00025   0.00809   0.02688   0.02156   0.51614
   D13       -2.74377  -0.00017   0.00679   0.01601   0.01484  -2.72893
   D14        2.52357   0.00040   0.00884   0.02787   0.02276   2.54633
   D15       -0.71478  -0.00002   0.00753   0.01699   0.01605  -0.69874
   D16        3.01882   0.00064  -0.00598   0.00555  -0.00318   3.01564
   D17       -0.07063  -0.00038   0.00121  -0.01766  -0.00758  -0.07821
   D18       -0.03899   0.00083  -0.00462   0.01438   0.00258  -0.03642
   D19       -3.12845  -0.00020   0.00258  -0.00883  -0.00182  -3.13027
   D20       -3.04443  -0.00015   0.00326   0.00130   0.00389  -3.04053
   D21        0.10777  -0.00005   0.00186   0.00395   0.00383   0.11160
   D22        0.02193  -0.00036   0.00196  -0.00687  -0.00149   0.02044
   D23       -3.10906  -0.00026   0.00057  -0.00422  -0.00155  -3.11061
   D24        0.04227  -0.00089   0.00558  -0.01655  -0.00269   0.03959
   D25       -2.79989  -0.00091  -0.00090  -0.00941  -0.00564  -2.80553
   D26        3.13503   0.00007  -0.00066   0.00530   0.00204   3.13707
   D27        0.29286   0.00005  -0.00714   0.01243  -0.00091   0.29195
   D28        0.00396  -0.00023   0.00152  -0.00350  -0.00020   0.00376
   D29       -3.13216   0.00000  -0.00273  -0.00140  -0.00344  -3.13559
   D30        3.13493  -0.00034   0.00293  -0.00617  -0.00015   3.13478
   D31       -0.00119  -0.00010  -0.00133  -0.00408  -0.00338  -0.00457
   D32       -0.02804   0.00075  -0.00439   0.01235   0.00175  -0.02629
   D33        2.79323   0.00005  -0.00073  -0.00004  -0.00078   2.79246
   D34        3.10797   0.00051  -0.00005   0.01022   0.00505   3.11302
   D35       -0.35395  -0.00019   0.00361  -0.00216   0.00253  -0.35142
   D36        0.99291  -0.00109  -0.05492  -0.05050  -0.08079   0.91213
   D37        3.00380  -0.00015  -0.01404  -0.02231  -0.02461   2.97918
   D38       -0.76287  -0.00054  -0.03606  -0.03486  -0.05330  -0.81617
   D39       -1.78342  -0.00071  -0.06145  -0.03919  -0.08163  -1.86505
   D40        0.22746   0.00023  -0.02058  -0.01101  -0.02546   0.20200
   D41        2.74398  -0.00016  -0.04259  -0.02355  -0.05415   2.68983
   D42       -1.04348  -0.00014   0.00221  -0.00258   0.00105  -1.04244
   D43        1.05854   0.00006  -0.00008  -0.00058  -0.00028   1.05827
   D44        3.09015   0.00003  -0.00044  -0.00030  -0.00055   3.08960
   D45       -3.12791  -0.00016   0.00175  -0.00265   0.00040  -3.12751
   D46       -1.02589   0.00005  -0.00054  -0.00065  -0.00092  -1.02681
   D47        1.00572   0.00001  -0.00090  -0.00038  -0.00120   1.00452
   D48        1.06907  -0.00008  -0.00023  -0.00170  -0.00107   1.06800
   D49       -3.11209   0.00012  -0.00253   0.00030  -0.00239  -3.11448
   D50       -1.08049   0.00009  -0.00289   0.00058  -0.00267  -1.08315
   D51        1.49775  -0.00031  -0.02028  -0.03401  -0.03738   1.46037
   D52       -1.54112  -0.00017  -0.02263  -0.03362  -0.03958  -1.58071
   D53       -0.61014  -0.00027  -0.01879  -0.03457  -0.03610  -0.64624
   D54        2.63418  -0.00014  -0.02114  -0.03417  -0.03830   2.59588
   D55       -2.63993  -0.00026  -0.01941  -0.03482  -0.03680  -2.67672
   D56        0.60439  -0.00013  -0.02176  -0.03443  -0.03900   0.56539
   D57       -3.02792  -0.00063  -0.00040  -0.00818  -0.00460  -3.03252
   D58        0.03357   0.00026  -0.00658   0.01180  -0.00071   0.03285
   D59        0.02544  -0.00059   0.00148  -0.00802  -0.00258   0.02286
   D60        3.08693   0.00030  -0.00470   0.01195   0.00130   3.08824
   D61        3.04768   0.00023   0.00147   0.00225   0.00269   3.05037
   D62       -0.11443   0.00017  -0.00174   0.00367   0.00013  -0.11430
   D63       -0.01358   0.00026  -0.00009   0.00240   0.00116  -0.01241
   D64        3.10749   0.00020  -0.00330   0.00382  -0.00140   3.10609
   D65       -0.02824   0.00061  -0.00225   0.01052   0.00304  -0.02519
   D66        2.93598   0.00066   0.00080   0.00534   0.00362   2.93960
   D67       -3.09424  -0.00023   0.00304  -0.00841  -0.00123  -3.09547
   D68       -0.13003  -0.00018   0.00609  -0.01359  -0.00065  -0.13068
   D69       -0.00373   0.00014  -0.00136   0.00426   0.00073  -0.00300
   D70        3.11976   0.00003  -0.00287   0.00468  -0.00056   3.11920
   D71       -3.12471   0.00020   0.00187   0.00282   0.00329  -3.12142
   D72       -0.00122   0.00009   0.00036   0.00325   0.00200   0.00078
   D73        0.01934  -0.00049   0.00222  -0.00905  -0.00229   0.01706
   D74       -2.91519  -0.00013   0.00178   0.00008   0.00181  -2.91338
   D75       -3.10381  -0.00039   0.00374  -0.00949  -0.00101  -3.10482
   D76        0.24484  -0.00002   0.00329  -0.00036   0.00309   0.24793
   D77       -0.68480   0.00065   0.06216   0.05224   0.08881  -0.59599
   D78       -2.69024  -0.00015   0.02254   0.02448   0.03407  -2.65616
   D79        1.07809   0.00023   0.04159   0.03592   0.05933   1.13742
   D80        2.22704   0.00069   0.06394   0.04431   0.08666   2.31370
   D81        0.22160  -0.00012   0.02431   0.01656   0.03192   0.25353
   D82       -2.29325   0.00026   0.04337   0.02800   0.05718  -2.23607
   D83       -1.06424   0.00000  -0.00009  -0.00071  -0.00031  -1.06455
   D84        3.09165  -0.00004   0.00173  -0.00112   0.00124   3.09288
   D85        1.06263   0.00014  -0.00111   0.00111  -0.00035   1.06228
   D86        1.06328  -0.00007  -0.00252  -0.00145  -0.00337   1.05991
   D87       -1.06401  -0.00011  -0.00070  -0.00186  -0.00183  -1.06584
   D88       -3.09303   0.00007  -0.00353   0.00036  -0.00342  -3.09645
   D89        3.14082  -0.00004  -0.00136  -0.00113  -0.00192   3.13890
   D90        1.01352  -0.00008   0.00046  -0.00153  -0.00038   1.01314
   D91       -1.01550   0.00010  -0.00237   0.00069  -0.00197  -1.01747
   D92       -0.02450   0.00006   0.00067   0.00429   0.00280  -0.02170
   D93        3.11425   0.00015   0.00203   0.00757   0.00580   3.12005
   D94        2.10522   0.00009  -0.00196   0.00446   0.00031   2.10553
   D95       -1.03921   0.00018  -0.00060   0.00773   0.00330  -1.03591
   D96       -2.15468  -0.00008   0.00221   0.00275   0.00355  -2.15113
   D97        0.98407   0.00000   0.00357   0.00603   0.00654   0.99062
   D98        3.14150   0.00004   0.00193   0.00257   0.00321  -3.13848
   D99        0.00473   0.00003   0.00044   0.00090   0.00087   0.00560
   D100       0.00237  -0.00003   0.00075  -0.00028   0.00061   0.00298
   D101      -3.13440  -0.00005  -0.00075  -0.00195  -0.00173  -3.13613
   D102      -3.14068  -0.00010  -0.00147  -0.00302  -0.00298   3.13952
   D103      -0.00223  -0.00003  -0.00104  -0.00135  -0.00172  -0.00395
   D104      -0.00126  -0.00004  -0.00044  -0.00053  -0.00070  -0.00195
   D105       3.13720   0.00003  -0.00001   0.00114   0.00057   3.13776
   D106      -0.00264   0.00008  -0.00078   0.00096  -0.00030  -0.00294
   D107      -3.13136  -0.00001   0.00218   0.00065   0.00250  -3.12887
   D108       3.13450   0.00010   0.00061   0.00249   0.00186   3.13636
   D109       0.00578   0.00001   0.00358   0.00219   0.00465   0.01044
   D110      -0.00036   0.00010  -0.00003   0.00116   0.00054   0.00018
   D111       3.13922   0.00006  -0.00007   0.00154   0.00069   3.13992
   D112      -3.13880   0.00002  -0.00046  -0.00053  -0.00073  -3.13952
   D113       0.00078  -0.00002  -0.00049  -0.00015  -0.00057   0.00021
   D114       0.00181  -0.00011   0.00049  -0.00128  -0.00015   0.00166
   D115       3.13094  -0.00005  -0.00243  -0.00114  -0.00301   3.12793
   D116      -3.13772  -0.00007   0.00052  -0.00166  -0.00031  -3.13803
   D117      -0.00859  -0.00001  -0.00240  -0.00152  -0.00318  -0.01176
   D118      -1.35014  -0.00096  -0.02409  -0.01655  -0.03237  -1.38251
   D119       1.01766   0.00118   0.01164   0.01494   0.01911   1.03677
   D120       2.97085   0.00011  -0.00075   0.00125  -0.00017   2.97069
   D121       1.80658  -0.00108  -0.02055  -0.01692  -0.02900   1.77758
   D122      -2.10880   0.00106   0.01519   0.01456   0.02248  -2.08632
   D123      -0.15561  -0.00002   0.00280   0.00088   0.00320  -0.15241
   D124      -0.83533   0.00087  -0.02333  -0.00224  -0.02458  -0.85992
   D125      -3.13389  -0.00103  -0.04237  -0.02244  -0.05342   3.09587
   D126       1.15671  -0.00019  -0.03847  -0.01456  -0.04570   1.11101
   D127       2.15964   0.00302   0.09568   0.09025   0.14061   2.30024
   D128      -0.13892   0.00112   0.07663   0.07005   0.11177  -0.02715
   D129      -2.13150   0.00196   0.08053   0.07793   0.11949  -2.01201
         Item               Value     Threshold  Converged?
 Maximum Force            0.004733     0.000450     NO 
 RMS     Force            0.001049     0.000300     NO 
 Maximum Displacement     0.221702     0.001800     NO 
 RMS     Displacement     0.046204     0.001200     NO 
 Predicted change in Energy=-1.021357D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756976   -2.925931    3.048505
      2          6           0       -2.544875   -3.619769    1.672882
      3          6           0       -1.362346   -3.062099    0.932758
      4          6           0       -1.264557   -2.029572    0.013956
      5          7           0       -0.038934   -3.473802    1.167829
      6          6           0        0.807359   -2.694159    0.434831
      7          7           0        0.090067   -1.788920   -0.264010
      8          6           0       -1.587983    3.968648    2.839381
      9          6           0       -1.672784    4.287359    1.319591
     10          6           0       -0.705706    3.466988    0.511454
     11          6           0       -0.812034    2.180056    0.006868
     12          7           0        0.603359    3.869761    0.207992
     13          6           0        1.246491    2.850332   -0.436413
     14          7           0        0.414234    1.799154   -0.562681
     15          6           0        5.760491    0.222902    2.232582
     16          6           0        6.038151   -0.201440    0.777888
     17          6           0        4.786759   -0.278485   -0.053124
     18          6           0        3.451351   -0.063220    0.250827
     19          7           0        4.792708   -0.619373   -1.414372
     20          6           0        3.511909   -0.607145   -1.889450
     21          7           0        2.665837   -0.271762   -0.894897
     22          1           0       -3.634289   -3.348324    3.552230
     23          1           0       -2.924236   -1.851157    2.921019
     24          1           0       -1.892380   -3.064548    3.710165
     25          1           0       -3.438511   -3.479648    1.056037
     26          1           0       -2.430131   -4.703506    1.814532
     27          1           0       -2.055557   -1.436572   -0.419334
     28          1           0        0.239170   -4.234985    1.777198
     29          1           0        1.879174   -2.798308    0.424027
     30          1           0       -1.811200    2.912558    3.029499
     31          1           0       -2.315859    4.574350    3.391882
     32          1           0       -0.592603    4.189943    3.244191
     33          1           0       -2.687944    4.078491    0.965105
     34          1           0       -1.499023    5.358766    1.152296
     35          1           0       -1.652097    1.507256    0.078698
     36          1           0        0.999310    4.780175    0.415350
     37          1           0        2.259475    2.900838   -0.800113
     38          1           0        5.304888    1.219386    2.282019
     39          1           0        5.100261   -0.490097    2.741550
     40          1           0        6.700894    0.260435    2.792215
     41          1           0        6.539190   -1.181161    0.771743
     42          1           0        6.738401    0.509653    0.314581
     43          1           0        3.016126    0.222720    1.194031
     44          1           0        5.621218   -0.838300   -1.957663
     45          1           0        3.238320   -0.832243   -2.908045
     46          8           0       -0.780058   -0.064467   -2.536065
     47          1           0       -0.970162   -0.829129   -3.099440
     48          1           0       -1.342893    0.707375   -2.748961
     49         29           0        0.700495   -0.088854   -1.058658
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.555229   0.000000
     3  C    2.537699   1.502383   0.000000
     4  C    3.498466   2.630585   1.385594   0.000000
     5  N    3.350352   2.560493   1.405766   2.217966   0.000000
     6  C    4.426002   3.691477   2.256310   2.216224   1.364310
     7  N    4.513447   3.747863   2.272167   1.403633   2.214866
     8  C    6.996106   7.736952   7.288177   6.638244   7.783553
     9  C    7.496411   7.962916   7.366176   6.463355   7.932725
    10  C    7.177308   7.413068   6.575534   5.547251   7.003569
    11  C    6.253436   6.278241   5.351663   4.233887   5.823369
    12  N    8.095789   8.255322   7.241544   6.191033   7.433825
    13  C    7.844592   7.790108   6.605869   5.506510   6.649856
    14  N    6.739708   6.566490   5.387425   4.220188   5.568132
    15  C    9.117463   9.168342   7.950823   7.703716   6.959357
    16  C    9.483291   9.281936   7.935661   7.566716   6.913130
    17  C    8.575372   8.239911   6.821434   6.299939   5.915073
    18  C    7.386843   7.115196   5.712267   5.114923   4.965386
    19  N    9.068363   8.507270   7.025712   6.381163   6.177402
    20  C    8.310180   7.645309   6.144105   5.334874   5.493011
    21  N    7.211237   6.704787   5.229968   4.400444   4.671583
    22  H    1.096281   2.189167   3.479264   4.458040   4.315981
    23  H    1.095156   2.197669   2.803402   3.352221   3.745880
    24  H    1.097513   2.210100   2.827531   3.889383   3.172731
    25  H    2.177389   1.094859   2.121321   2.813313   3.401419
    26  H    2.188445   1.098962   2.147535   3.427909   2.765541
    27  H    3.838761   3.063193   2.225092   1.079385   3.276608
    28  H    3.508095   2.853117   2.157219   3.199072   1.013939
    29  H    5.328983   4.669760   3.291785   3.262232   2.165335
    30  H    5.914626   6.711928   6.347780   5.815236   6.884209
    31  H    7.521084   8.375619   8.079098   7.491823   8.654684
    32  H    7.440327   8.201949   7.650316   7.040476   7.959323
    33  H    7.308026   7.732051   7.262663   6.343434   8.005965
    34  H    8.591523   9.054221   8.424835   7.479194   8.952450
    35  H    5.449188   5.442872   4.657507   3.558586   5.347844
    36  H    8.968125   9.203352   8.206484   7.187410   8.352982
    37  H    8.598132   8.468518   7.188675   6.114773   7.056311
    38  H    9.097517   9.241605   8.037639   7.671861   7.198880
    39  H    8.231870   8.329766   7.186948   7.093706   6.147391
    40  H    9.983482  10.089259   8.916987   8.741353   7.874544
    41  H    9.728647   9.448762   8.123923   7.886223   6.977450
    42  H   10.461346  10.250675   8.874777   8.401510   7.907479
    43  H    6.832407   6.776338   5.479901   4.978919   4.795660
    44  H    9.980684   9.359621   7.878451   7.260875   6.982256
    45  H    8.706755   7.886732   6.394541   5.499780   5.859264
    46  O    6.579028   5.785325   4.621427   3.255608   5.088385
    47  H    6.736951   5.748256   4.625860   3.349771   5.105983
    48  H    6.986498   6.302510   5.269190   3.889823   5.875695
    49  Cu   6.072224   5.519158   4.130525   2.962823   4.118480
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349942   0.000000
     8  C    7.477468   6.752516   0.000000
     9  C    7.461602   6.522009   1.555162   0.000000
    10  C    6.344681   5.372073   2.539551   1.503773   0.000000
    11  C    5.153985   4.079207   3.438646   2.627710   1.386400
    12  N    6.571006   5.701485   3.425780   2.567268   1.402842
    13  C    5.629679   4.784318   4.473891   3.697399   2.256056
    14  N    4.619463   3.615046   4.504398   3.753632   2.278091
    15  C    6.022845   6.514146   8.270362   8.520970   7.436268
    16  C    5.804526   6.243824   8.932934   8.938751   7.681663
    17  C    4.680727   4.938097   8.187922   8.028510   6.671918
    18  C    3.734487   3.813309   6.953522   6.806361   5.459983
    19  N    4.858734   4.980563   8.936307   8.564646   7.116158
    20  C    4.131888   3.968331   8.325180   7.818897   6.336495
    21  N    3.330184   3.055221   7.072545   6.671819   5.227176
    22  H    5.465743   5.555741   7.631094   8.193647   8.016945
    23  H    4.562520   4.385694   5.971798   6.466227   6.245843
    24  H    4.260703   4.620756   7.093431   7.733926   7.368915
    25  H    4.362373   4.129400   7.879206   7.969545   7.484687
    26  H    4.052455   4.377961   8.773014   9.036271   8.451546
    27  H    3.241514   2.179903   6.328843   5.994478   5.170431
    28  H    2.121069   3.189357   8.471500   8.746160   7.862270
    29  H    1.076917   2.166371   7.977895   7.976536   6.778140
    30  H    6.710024   6.046975   1.096037   2.198414   2.805363
    31  H    8.445701   7.723033   1.096328   2.188676   3.480763
    32  H    7.565927   6.965652   1.097098   2.209155   2.829012
    33  H    7.639838   6.607161   2.175980   1.095370   2.123441
    34  H    8.407364   7.457919   2.187830   1.098223   2.149153
    35  H    4.881357   3.743976   3.699180   3.044539   2.218892
    36  H    7.476824   6.666428   3.637113   2.863670   2.154246
    37  H    5.910814   5.194956   5.402691   4.677418   3.291357
    38  H    6.241451   6.536553   7.441826   7.682879   6.656865
    39  H    5.348630   5.985180   8.038818   8.409530   7.371642
    40  H    7.001474   7.565936   9.080669   9.407615   8.386988
    41  H    5.937723   6.559980   9.841067   9.881364   8.611710
    42  H    6.742116   7.058226   9.363115   9.275189   8.012447
    43  H    3.736739   3.838541   6.159300   6.206684   4.984297
    44  H    5.686957   5.862232   9.904088   9.498170   8.041269
    45  H    4.533335   4.221095   8.909246   8.258460   6.762521
    46  O    4.273336   2.982129   6.768617   5.882298   4.665198
    47  H    4.373670   3.175681   7.659632   6.797056   5.618284
    48  H    5.131331   3.802611   6.474993   5.429386   4.318770
    49  Cu   3.004921   1.973402   6.074139   5.517224   4.133601
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.213344   0.000000
    13  C    2.209817   1.366789   0.000000
    14  N    1.404708   2.217458   1.346689   0.000000
    15  C    7.209878   6.632839   5.865417   6.235426   0.000000
    16  C    7.293218   6.814428   5.809289   6.117838   1.540550
    17  C    6.115105   5.897200   4.740243   4.867772   2.534560
    18  C    4.823718   4.856052   3.717861   3.654355   3.056362
    19  N    6.424162   6.350988   5.056769   5.074021   3.866046
    20  C    5.482791   5.735993   4.381505   4.140795   4.768254
    21  N    4.349733   4.756301   3.460090   3.077138   4.427494
    22  H    7.148266   9.013453   8.840510   7.734310  10.136913
    23  H    5.404106   7.247990   7.125400   6.050316   8.955454
    24  H    6.510562   8.159569   7.876067   6.872647   8.459138
    25  H    6.327036   8.430285   8.015316   6.732729   9.985728
    26  H    7.298583   9.234930   8.697400   7.485061   9.567160
    27  H    3.848116   5.968295   5.411225   4.073123   8.418855
    28  H    6.737347   8.263289   7.491094   6.474296   7.110916
    29  H    5.674569   6.792461   5.748720   4.925068   5.240534
    30  H    3.266678   3.835001   4.622325   4.369895   8.074641
    31  H    4.410494   4.376692   5.506216   5.549206   9.246973
    32  H    3.816812   3.278924   4.327085   4.606720   7.557947
    33  H    2.835721   3.383705   4.353436   4.141620   9.372732
    34  H    3.447921   2.743876   4.044019   4.390050   8.957939
    35  H    1.078668   3.268827   3.235893   2.183184   7.825295
    36  H    3.195065   1.014213   2.123886   3.191449   6.836659
    37  H    3.256518   2.167443   1.077481   2.162174   5.350299
    38  H    6.596661   5.781908   5.149801   5.687438   1.096813
    39  H    7.040130   6.756435   6.009115   6.173935   1.096960
    40  H    8.239368   7.542240   6.847052   7.290067   1.094968
    41  H    8.119317   7.814328   6.762044   6.941041   2.170672
    42  H    7.739121   6.995744   6.016963   6.513639   2.171926
    43  H    4.460418   4.482703   3.562906   3.512979   2.934302
    44  H    7.372692   7.213516   5.921017   6.001235   4.324778
    45  H    5.828896   6.225877   4.861862   4.516685   5.822433
    46  O    3.391963   4.992178   4.124499   2.965411   8.099467
    47  H    4.327742   5.957739   5.054078   3.906350   8.650949
    48  H    3.169416   4.746805   4.079835   3.009866   8.689566
    49  Cu   2.927634   4.157459   3.053541   1.972945   6.044255
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504161   0.000000
    18  C    2.643564   1.386376   0.000000
    19  N    2.555739   1.403295   2.209396   0.000000
    20  C    3.696104   2.259502   2.209141   1.366124   0.000000
    21  N    3.765057   2.281871   1.404709   2.216815   1.348130
    22  H   10.543052   9.661083   8.479238  10.155225   9.391171
    23  H    9.361568   8.412982   7.139661   8.936674   8.130938
    24  H    8.926867   8.156923   7.037788   8.770984   8.160935
    25  H   10.031507   8.895659   7.732434   9.057431   8.076850
    26  H    9.646503   8.669051   7.653056   8.903671   8.112182
    27  H    8.274479   6.949285   5.715002   6.968260   5.817720
    28  H    7.134164   6.299567   5.481929   6.632758   6.108711
    29  H    4.915895   3.877013   3.159501   4.076291   3.580390
    30  H    8.739510   7.950999   6.653624   8.708279   8.057286
    31  H    9.971490   9.266351   8.039527  10.030283   9.418240
    32  H    8.326691   7.731537   6.588110   8.592631   8.137158
    33  H    9.720987   8.711556   7.440088   9.148333   8.279000
    34  H    9.373637   8.528933   7.397080   9.050515   8.363837
    35  H    7.908756   6.683196   5.342397   6.948908   5.917031
    36  H    7.094916   6.336740   5.431210   6.847837   6.375615
    37  H    5.137374   4.129559   3.363136   4.380237   3.880875
    38  H    2.195183   2.822228   3.034208   4.160129   4.894093
    39  H    2.195206   2.820154   3.017422   4.169292   4.897216
    40  H    2.170269   3.471355   4.137987   4.702192   5.730646
    41  H    1.100423   2.136877   3.325040   2.853928   4.071347
    42  H    1.100299   2.136651   3.337206   2.837200   4.063895
    43  H    3.079890   2.223003   1.077412   3.266364   3.231459
    44  H    2.839483   2.153366   3.191629   1.014654   2.123033
    45  H    4.671517   3.294675   3.258105   2.166217   1.078451
    46  O    7.582152   6.099201   5.066714   5.711553   4.374197
    47  H    8.033936   6.536466   5.600061   6.007839   4.647830
    48  H    8.230700   6.768463   5.707655   6.417709   5.102531
    49  Cu   5.645897   4.212436   3.046739   4.141762   2.977061
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.302636   0.000000
    23  H    6.950153   1.773164   0.000000
    24  H    7.055749   1.771924   1.777581   0.000000
    25  H    7.166571   2.507301   2.528759   3.099552   0.000000
    26  H    7.276692   2.511197   3.099088   2.562964   1.757832
    27  H    4.886154   4.681935   3.476269   4.441812   2.874620
    28  H    5.360592   4.352078   4.122875   3.106411   3.823080
    29  H    2.956659   6.362896   5.495891   5.009412   5.398281
    30  H    6.751639   6.541830   4.893220   6.016285   6.884983
    31  H    8.165695   8.033227   6.471397   7.657245   8.460698
    32  H    6.903354   8.134630   6.483506   7.384727   8.468166
    33  H    7.144738   7.921260   6.248373   7.693587   7.595860
    34  H    7.296568   9.280758   7.559274   8.811904   9.049224
    35  H    4.770466   6.290562   4.579964   5.843515   5.386620
    36  H    5.478697   9.868270   8.102294   8.986510   9.398372
    37  H    3.199923   9.629713   7.956076   8.553732   8.753453
    38  H    4.391004  10.118611   8.806534   8.496609  10.001549
    39  H    4.381535   9.225997   8.141084   7.514190   9.202662
    40  H    5.491786  10.973457   9.854874   9.259725  10.945778
    41  H    4.313648  10.766958   9.727524   9.125396  10.242967
    42  H    4.319633  11.530787  10.282680   9.939582  10.955994
    43  H    2.175048   7.908317   6.524673   6.421097   7.442372
    44  H    3.191350  11.059998   9.892027   9.671329   9.906452
    45  H    2.166712   9.762099   8.543610   8.666485   8.203826
    46  O    3.822381   7.483161   6.129399   7.018058   5.624413
    47  H    4.288491   7.595303   6.411620   7.226223   5.512348
    48  H    4.523956   7.836084   6.418365   7.499976   6.033306
    49  Cu   1.980617   7.118623   5.664117   6.190269   5.753328
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.975339   0.000000
    28  H    2.710364   4.233396   0.000000
    29  H    4.912575   4.248258   2.566073   0.000000
    30  H    7.737160   5.555995   7.540533   7.281575   0.000000
    31  H    9.411679   7.122100   9.313418   8.986799   1.774135
    32  H    9.193142   6.871631   8.592050   7.930867   1.778422
    33  H    8.826747   5.721232   8.851066   8.272950   2.527805
    34  H   10.126936   6.996883   9.769948   8.858920   3.099239
    35  H    6.495538   3.012795   6.279739   5.579158   3.272218
    36  H   10.181305   6.976879   9.149074   7.629393   4.268575
    37  H    9.308857   6.130058   7.851378   5.841525   5.588958
    38  H    9.753446   8.278138   7.460999   5.597278   7.352841
    39  H    8.678651   7.879894   6.211632   4.590659   7.709038
    40  H   10.438974   9.479942   7.936809   6.181683   8.918845
    41  H    9.692422   8.680644   7.072980   4.944878   9.570006
    42  H   10.653115   9.036599   8.178683   5.879343   9.286571
    43  H    7.369833   5.574779   5.284194   3.318460   5.822993
    44  H    9.695024   7.852213   7.379235   4.849430   9.704718
    45  H    8.331911   5.880818   6.521124   4.100657   8.647289
    46  O    6.570473   2.826680   6.085745   4.827789   6.395423
    47  H    6.425684   2.954663   6.069921   4.940769   7.229900
    48  H    7.161368   3.245237   6.885925   5.721834   6.202640
    49  Cu   6.273042   3.133832   5.044334   3.305871   5.659515
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771777   0.000000
    33  H    2.504710   3.097919   0.000000
    34  H    2.509637   2.561986   1.757179   0.000000
    35  H    4.563424   4.282485   2.910317   4.001272   0.000000
    36  H    4.460096   3.299228   3.793473   2.668244   4.225552
    37  H    6.427063   5.113954   5.383290   4.896899   4.244382
    38  H    8.400200   6.673109   8.590350   8.043877   7.303228
    39  H    9.003910   7.386753   9.202385   8.960217   7.528249
    40  H   10.013555   8.297012  10.298842   9.793924   8.870749
    41  H   10.881311   9.264137  10.622680  10.369587   8.648993
    42  H   10.390917   8.710382  10.100285   9.595354   8.452888
    43  H    7.224769   5.741510   6.888816   6.838661   4.968531
    44  H   10.995981   9.536985  10.087595   9.938476   7.908825
    45  H    9.988455   8.817501   8.616101   8.789618   6.189513
    46  O    7.682309   7.179589   5.749985   6.597907   3.172972
    47  H    8.552529   8.097857   6.599700   7.526421   4.003036
    48  H    7.321893   6.972021   5.193060   6.072860   2.954839
    49  Cu   7.116963   6.204411   5.739677   6.277162   3.061998
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.568515   0.000000
    38  H    5.890813   4.647726   0.000000
    39  H    7.071405   5.666735   1.781958   0.000000
    40  H    7.654123   6.293072   1.768818   1.768584   0.000000
    41  H    8.145846   6.119592   3.093067   2.535395   2.487299
    42  H    7.154346   5.198181   2.535644   3.094056   2.490419
    43  H    5.044233   3.423660   2.723141   2.691941   4.016607
    44  H    7.652482   5.159689   4.723245   4.740807   4.993422
    45  H    6.896184   4.397432   5.951189   5.958340   6.758427
    46  O    5.945381   4.587519   7.866943   7.912809   9.190254
    47  H    6.906291   5.443356   8.516618   8.431023   9.733645
    48  H    5.664493   4.646111   8.352599   8.549497   9.777878
    49  Cu   5.096021   3.381645   5.837127   5.827566   7.138348
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.762820   0.000000
    43  H    3.815913   3.835505   0.000000
    44  H    2.899980   2.868479   4.224387   0.000000
    45  H    4.955636   4.943337   4.241385   2.565437   0.000000
    46  O    8.109254   8.061205   5.329832   6.473770   4.107945
    47  H    8.455788   8.536383   5.952375   6.689546   4.212833
    48  H    8.836807   8.644750   5.897721   7.177332   4.835622
    49  Cu   6.215615   6.220957   3.245587   5.058003   3.226982
                   46         47         48         49
    46  O    0.000000
    47  H    0.968628   0.000000
    48  H    0.978697   1.619447   0.000000
    49  Cu   2.091737   2.739323   2.768851   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.403266   -2.539300    2.093653
      2          6           0       -4.000577   -3.265890    0.778874
      3          6           0       -2.645611   -2.841038    0.288239
      4          6           0       -2.265038   -1.833924   -0.583974
      5          7           0       -1.442841   -3.384503    0.772149
      6          6           0       -0.394339   -2.704124    0.225276
      7          7           0       -0.864758   -1.737218   -0.590900
      8          6           0       -2.510640    4.195354    2.182571
      9          6           0       -2.265033    4.504943    0.678456
     10          6           0       -1.249253    3.580674    0.065877
     11          6           0       -1.387723    2.306280   -0.462187
     12          7           0        0.128275    3.843055    0.026653
     13          6           0        0.775678    2.755947   -0.490241
     14          7           0       -0.120127    1.794918   -0.786092
     15          6           0        4.388966   -0.294471    2.979949
     16          6           0        4.898794   -0.760618    1.602968
     17          6           0        3.831675   -0.717029    0.543791
     18          6           0        2.492148   -0.361979    0.584355
     19          7           0        4.066905   -1.071159   -0.793556
     20          6           0        2.911125   -0.931962   -1.508462
     21          7           0        1.927087   -0.500566   -0.694201
     22          1           0       -5.400584   -2.863591    2.413068
     23          1           0       -4.430707   -1.454423    1.946489
     24          1           0       -3.702799   -2.759300    2.909422
     25          1           0       -4.737928   -3.040922    0.001430
     26          1           0       -4.028043   -4.354115    0.929633
     27          1           0       -2.891207   -1.167151   -1.157035
     28          1           0       -1.368580   -4.163788    1.416565
     29          1           0        0.642543   -2.918358    0.422072
     30          1           0       -2.874348    3.169994    2.315426
     31          1           0       -3.265548    4.878725    2.588838
     32          1           0       -1.595517    4.317109    2.775318
     33          1           0       -3.207951    4.398121    0.131344
     34          1           0       -1.952424    5.550880    0.558519
     35          1           0       -2.290595    1.724500   -0.561585
     36          1           0        0.568180    4.709933    0.315845
     37          1           0        1.839735    2.697852   -0.649530
     38          1           0        4.037781    0.744154    2.949500
     39          1           0        3.572393   -0.930133    3.343903
     40          1           0        5.201396   -0.348172    3.712089
     41          1           0        5.287617   -1.786795    1.684878
     42          1           0        5.745333   -0.130493    1.291566
     43          1           0        1.913760   -0.022674    1.427656
     44          1           0        4.958111   -1.380120   -1.167477
     45          1           0        2.819014   -1.138457   -2.562944
     46          8           0       -1.093888    0.043531   -2.971977
     47          1           0       -1.248744   -0.703393   -3.568939
     48          1           0       -1.521868    0.866994   -3.282765
     49         29           0        0.060650   -0.117707   -1.235197
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1936837      0.1693757      0.1202371
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2219.7442087294 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13193 LenP2D=   51918.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.62D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.001070   -0.000822   -0.001657 Ang=  -0.24 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.58426239     A.U. after   18 cycles
            NFock= 18  Conv=0.93D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13193 LenP2D=   51918.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000775858   -0.000839599    0.000002332
      3        6          -0.001865498   -0.002997562    0.001034554
      4        6          -0.001145360    0.001478383    0.004025992
      5        7          -0.002857218    0.005046036   -0.003904619
      6        6           0.000661981    0.001307807   -0.000740854
      7        7           0.006810710   -0.004119087   -0.002118353
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000519358    0.000234078    0.000226481
     10        6          -0.002068767    0.001376029    0.000717919
     11        6          -0.000911665    0.000565936    0.004171844
     12        7          -0.002534295   -0.005498408   -0.001850501
     13        6           0.003068552   -0.000152375   -0.001805413
     14        7           0.003504897    0.004711133   -0.001867849
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000114810   -0.000028286   -0.000155021
     17        6           0.000216054   -0.000104855   -0.000834301
     18        6          -0.002076681    0.001279528    0.005253798
     19        7          -0.003778445    0.000369808    0.000148625
     20        6           0.000166263   -0.001176896   -0.003988601
     21        7           0.004103071    0.000260748   -0.001844155
     22        1           0.000662939    0.000021697   -0.000654951
     23        1          -0.000198306    0.000906784    0.000167943
     24        1          -0.000295304    0.000012894   -0.000029143
     25        1          -0.000570258   -0.000373423   -0.000163413
     26        1           0.000028512    0.000631115   -0.000087733
     27        1           0.000493198   -0.001675630    0.000559178
     28        1          -0.000107497   -0.000629187    0.000387988
     29        1           0.000300514    0.000305249   -0.000021276
     30        1          -0.000024285   -0.000212913    0.000377425
     31        1           0.000425867   -0.000303358   -0.000766419
     32        1          -0.000154172   -0.000051824   -0.000066295
     33        1          -0.000456926    0.000394604   -0.000080703
     34        1           0.000253694   -0.000378536   -0.000088605
     35        1          -0.000563852    0.000711193   -0.000342432
     36        1           0.000273896    0.000389584    0.000175436
     37        1           0.000292103   -0.000081724    0.000376499
     38        1           0.000159285    0.000198946    0.000020857
     39        1           0.000141655   -0.000163210    0.000114112
     40        1          -0.000590346    0.000098100    0.000097921
     41        1          -0.000134484    0.000475440   -0.000156435
     42        1          -0.000231659   -0.000374162    0.000189604
     43        1           0.000500020   -0.000022607    0.000227894
     44        1           0.000004944   -0.000176660   -0.000745621
     45        1           0.000542930   -0.000204434   -0.000339405
     46        8           0.002295217    0.006803834    0.009744236
     47        1          -0.002707673   -0.006295419   -0.004833213
     48        1           0.003176772   -0.000603727   -0.001380374
     49       29          -0.004564213   -0.000938309   -0.001102486
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009744236 RMS     0.002055581

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.008312297 RMS     0.001132840
 Search for a local minimum.
 Step number   6 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    5    6
 DE= -1.15D-03 DEPred=-1.02D-03 R= 1.13D+00
 TightC=F SS=  1.41D+00  RLast= 3.42D-01 DXNew= 1.7101D+00 1.0261D+00
 Trust test= 1.13D+00 RLast= 3.42D-01 DXMaxT set to 1.03D+00
 ITU=  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00482   0.00718
     Eigenvalues ---    0.00754   0.01050   0.01372   0.01402   0.01462
     Eigenvalues ---    0.01572   0.01813   0.01821   0.01834   0.01845
     Eigenvalues ---    0.01874   0.01910   0.01911   0.01947   0.01972
     Eigenvalues ---    0.02019   0.02078   0.02127   0.02140   0.02238
     Eigenvalues ---    0.02263   0.02279   0.02287   0.02408   0.03657
     Eigenvalues ---    0.03891   0.03975   0.04070   0.04531   0.05291
     Eigenvalues ---    0.05306   0.05360   0.05371   0.05391   0.05396
     Eigenvalues ---    0.05540   0.05546   0.05573   0.05602   0.08021
     Eigenvalues ---    0.08886   0.09338   0.09376   0.09412   0.10467
     Eigenvalues ---    0.12141   0.12765   0.12827   0.12858   0.12942
     Eigenvalues ---    0.13293   0.14440   0.15491   0.15940   0.15986
     Eigenvalues ---    0.15993   0.15997   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16028
     Eigenvalues ---    0.16149   0.17089   0.17862   0.21758   0.21992
     Eigenvalues ---    0.22601   0.22650   0.22770   0.23095   0.23376
     Eigenvalues ---    0.23497   0.23555   0.24564   0.24746   0.25017
     Eigenvalues ---    0.27160   0.27278   0.28035   0.30065   0.31746
     Eigenvalues ---    0.31895   0.32034   0.33689   0.33707   0.33782
     Eigenvalues ---    0.33807   0.33913   0.33943   0.34021   0.34024
     Eigenvalues ---    0.34089   0.34092   0.34140   0.34169   0.34217
     Eigenvalues ---    0.34270   0.34493   0.36141   0.36198   0.36286
     Eigenvalues ---    0.36342   0.36350   0.36373   0.39460   0.40204
     Eigenvalues ---    0.40561   0.42671   0.42891   0.43001   0.45348
     Eigenvalues ---    0.45424   0.45528   0.45541   0.45613   0.46690
     Eigenvalues ---    0.47943   0.49393   0.49524   0.49802   0.53663
     Eigenvalues ---    0.54457   0.54623   0.640371000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.19985606D-03 EMin= 2.29960060D-03
 Quartic linear search produced a step of  0.89074.
 Iteration  1 RMS(Cart)=  0.04840758 RMS(Int)=  0.00154931
 Iteration  2 RMS(Cart)=  0.00231563 RMS(Int)=  0.00077880
 Iteration  3 RMS(Cart)=  0.00000490 RMS(Int)=  0.00077879
 New curvilinear step failed, DQL= 1.07D-05 SP=-2.55D-04.
 ITry= 1 IFail=1 DXMaxC= 2.64D-01 DCOld= 1.00D+10 DXMaxT= 1.03D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04743947 RMS(Int)=  0.00148704
 Iteration  2 RMS(Cart)=  0.00220434 RMS(Int)=  0.00076257
 Iteration  3 RMS(Cart)=  0.00000431 RMS(Int)=  0.00076256
 New curvilinear step failed, DQL= 1.10D-05 SP=-2.15D-04.
 ITry= 2 IFail=1 DXMaxC= 2.57D-01 DCOld= 1.00D+10 DXMaxT= 1.03D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04650936 RMS(Int)=  0.00142716
 Iteration  2 RMS(Cart)=  0.00209629 RMS(Int)=  0.00074667
 Iteration  3 RMS(Cart)=  0.00000377 RMS(Int)=  0.00074666
 New curvilinear step failed, DQL= 1.14D-05 SP=-1.90D-04.
 ITry= 3 IFail=1 DXMaxC= 2.49D-01 DCOld= 1.00D+10 DXMaxT= 1.03D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04561960 RMS(Int)=  0.00136970
 Iteration  2 RMS(Cart)=  0.00199152 RMS(Int)=  0.00073109
 Iteration  3 RMS(Cart)=  0.00000329 RMS(Int)=  0.00073109
 New curvilinear step failed, DQL= 1.19D-05 SP=-1.70D-04.
 ITry= 4 IFail=1 DXMaxC= 2.42D-01 DCOld= 1.00D+10 DXMaxT= 1.03D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04477260 RMS(Int)=  0.00131465
 Iteration  2 RMS(Cart)=  0.00189015 RMS(Int)=  0.00071584
 Iteration  3 RMS(Cart)=  0.00000284 RMS(Int)=  0.00071584
 New curvilinear step failed, DQL= 1.25D-05 SP=-1.37D-04.
 ITry= 5 IFail=1 DXMaxC= 2.35D-01 DCOld= 1.00D+10 DXMaxT= 1.03D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04397082 RMS(Int)=  0.00126205
 Iteration  2 RMS(Cart)=  0.00179224 RMS(Int)=  0.00070091
 Iteration  3 RMS(Cart)=  0.00000244 RMS(Int)=  0.00070091
 New curvilinear step failed, DQL= 1.31D-05 SP=-1.12D-04.
 ITry= 6 IFail=1 DXMaxC= 2.29D-01 DCOld= 1.00D+10 DXMaxT= 1.03D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04321678 RMS(Int)=  0.00121191
 Iteration  2 RMS(Cart)=  0.00169788 RMS(Int)=  0.00068630
 Iteration  3 RMS(Cart)=  0.00000207 RMS(Int)=  0.00068630
 Iteration  4 RMS(Cart)=  0.00000113 RMS(Int)=  0.00068630
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00068630
 ITry= 7 IFail=0 DXMaxC= 2.22D-01 DCOld= 1.00D+10 DXMaxT= 1.03D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20993  -0.00042   0.00000   0.00000   0.00000  -5.20993
    Y1       -5.52921   0.00025   0.00000   0.00000   0.00000  -5.52921
    Z1        5.76084  -0.00031   0.00000   0.00000   0.00000   5.76084
    X8       -3.00085   0.00015   0.00000   0.00000   0.00000  -3.00085
    Y8        7.49966   0.00009   0.00000   0.00000   0.00000   7.49966
    Z8        5.36565  -0.00011   0.00000   0.00000   0.00000   5.36565
   X15       10.88575  -0.00090   0.00000   0.00000   0.00000  10.88575
   Y15        0.42122  -0.00016   0.00000   0.00000   0.00000   0.42122
   Z15        4.21897  -0.00153   0.00000   0.00000   0.00000   4.21897
    R1        2.93896   0.00004   0.00001   0.00015   0.00011   2.93906
    R2        2.07167  -0.00084   0.00064  -0.00165  -0.00011   2.07156
    R3        2.06955   0.00090  -0.00086   0.00192  -0.00010   2.06945
    R4        2.07400  -0.00025   0.00042  -0.00073   0.00020   2.07420
    R5        2.83909   0.00030   0.00029   0.00028   0.00050   2.83959
    R6        2.06898   0.00051  -0.00014   0.00097   0.00025   2.06923
    R7        2.07674  -0.00063   0.00051  -0.00150  -0.00009   2.07665
    R8        2.61839  -0.00161  -0.00108  -0.00113  -0.00157   2.61682
    R9        2.65651  -0.00156   0.00225  -0.00315   0.00105   2.65756
   R10        2.65248   0.00368  -0.00303   0.00605  -0.00059   2.65189
   R11        2.03974  -0.00151   0.00100  -0.00271  -0.00009   2.03965
   R12        2.57817   0.00075   0.00180   0.00008   0.00193   2.58010
   R13        1.91607   0.00068  -0.00118   0.00159  -0.00055   1.91552
   R14        2.55102  -0.00358  -0.00040  -0.00343  -0.00177   2.54925
   R15        2.03508   0.00027   0.00016   0.00027   0.00027   2.03535
   R16        3.72919   0.00003  -0.01642   0.00272  -0.01529   3.71390
   R17        2.93883  -0.00020   0.00013  -0.00049  -0.00008   2.93875
   R18        2.07121   0.00028   0.00007   0.00048   0.00027   2.07148
   R19        2.07176  -0.00084   0.00060  -0.00168  -0.00021   2.07155
   R20        2.07321  -0.00017   0.00016  -0.00054   0.00008   2.07329
   R21        2.84172   0.00003   0.00083  -0.00035   0.00083   2.84255
   R22        2.06995   0.00037   0.00003   0.00076   0.00033   2.07028
   R23        2.07534  -0.00032   0.00026  -0.00075  -0.00004   2.07530
   R24        2.61992  -0.00239  -0.00075  -0.00195  -0.00157   2.61835
   R25        2.65099   0.00038   0.00112  -0.00070   0.00092   2.65190
   R26        2.65451   0.00373  -0.00121   0.00551   0.00103   2.65555
   R27        2.03839  -0.00003  -0.00021  -0.00006  -0.00024   2.03815
   R28        2.58286  -0.00016   0.00150  -0.00063   0.00136   2.58422
   R29        1.91658   0.00049  -0.00103   0.00129  -0.00051   1.91607
   R30        2.54487  -0.00192  -0.00093  -0.00133  -0.00146   2.54341
   R31        2.03614   0.00014   0.00048  -0.00019   0.00041   2.03655
   R32        3.72832   0.00130  -0.01170   0.01050  -0.00743   3.72090
   R33        2.91122   0.00164   0.00008   0.00351   0.00132   2.91254
   R34        2.07268   0.00012  -0.00016   0.00027   0.00009   2.07277
   R35        2.07295   0.00007  -0.00015   0.00016   0.00006   2.07302
   R36        2.06919  -0.00045   0.00044  -0.00093  -0.00014   2.06905
   R37        2.84245   0.00103  -0.00066   0.00194   0.00033   2.84278
   R38        2.07950  -0.00048   0.00019  -0.00095  -0.00019   2.07931
   R39        2.07926  -0.00047   0.00013  -0.00093  -0.00024   2.07902
   R40        2.61987  -0.00027  -0.00196   0.00106  -0.00113   2.61874
   R41        2.65184   0.00246   0.00127   0.00199   0.00196   2.65381
   R42        2.65451   0.00205  -0.00227   0.00289  -0.00080   2.65371
   R43        2.03601  -0.00001   0.00023  -0.00032   0.00010   2.03611
   R44        2.58160  -0.00195   0.00194  -0.00205   0.00092   2.58252
   R45        1.91742   0.00044  -0.00102   0.00104  -0.00061   1.91681
   R46        2.54760   0.00074  -0.00143   0.00085  -0.00111   2.54648
   R47        2.03798   0.00023  -0.00005   0.00016   0.00002   2.03800
   R48        3.74282  -0.00029   0.01153  -0.00204   0.01098   3.75381
   R49        1.83044   0.00831  -0.00575   0.01360  -0.00030   1.83014
   R50        1.84947  -0.00200   0.00398  -0.00275   0.00288   1.85235
   R51        3.95281  -0.00445   0.01457  -0.02045   0.00639   3.95920
    A1        1.92162  -0.00072   0.00201  -0.00394   0.00048   1.92210
    A2        1.93445   0.00051  -0.00181   0.00292  -0.00065   1.93380
    A3        1.94923   0.00020  -0.00080   0.00091  -0.00049   1.94874
    A4        1.88535   0.00008   0.00038   0.00006   0.00047   1.88582
    A5        1.88048   0.00011   0.00039  -0.00044   0.00023   1.88070
    A6        1.89067  -0.00020  -0.00011   0.00044   0.00001   1.89068
    A7        1.95788  -0.00102  -0.00079  -0.00289  -0.00172   1.95616
    A8        1.90702   0.00016  -0.00112   0.00106  -0.00081   1.90621
    A9        1.91791   0.00041   0.00078   0.00081   0.00108   1.91898
   A10        1.89377   0.00059  -0.00146   0.00299  -0.00033   1.89344
   A11        1.92555   0.00015   0.00188  -0.00109   0.00138   1.92694
   A12        1.85881  -0.00025   0.00072  -0.00071   0.00046   1.85927
   A13        2.29005   0.00092  -0.00196   0.00099  -0.00166   2.28839
   A14        2.15305   0.00209   0.00108   0.00486   0.00316   2.15621
   A15        1.83660  -0.00302   0.00048  -0.00606  -0.00201   1.83459
   A16        1.90413   0.00155  -0.00061   0.00378   0.00096   1.90509
   A17        2.24447  -0.00161   0.00891  -0.00581   0.00652   2.25099
   A18        2.13359   0.00009  -0.00811   0.00303  -0.00698   2.12661
   A19        1.90368   0.00359  -0.00073   0.00732   0.00222   1.90589
   A20        2.18777  -0.00208  -0.00007  -0.00469  -0.00195   2.18582
   A21        2.19168  -0.00151   0.00080  -0.00266  -0.00028   2.19141
   A22        1.90894  -0.00163  -0.00203  -0.00261  -0.00311   1.90583
   A23        2.17426   0.00109   0.00212   0.00142   0.00270   2.17696
   A24        2.19999   0.00055  -0.00008   0.00119   0.00041   2.20040
   A25        1.87058  -0.00046   0.00300  -0.00199   0.00220   1.87277
   A26        2.12466  -0.00127  -0.01242  -0.00812  -0.01581   2.10884
   A27        2.24183   0.00163   0.00955   0.00782   0.01285   2.25468
   A28        1.93465   0.00060  -0.00137   0.00301  -0.00016   1.93448
   A29        1.92098  -0.00069   0.00183  -0.00374   0.00042   1.92139
   A30        1.94843   0.00002  -0.00110   0.00043  -0.00100   1.94743
   A31        1.88569   0.00003   0.00021  -0.00019   0.00022   1.88591
   A32        1.89139  -0.00020  -0.00014   0.00002  -0.00023   1.89116
   A33        1.88071   0.00024   0.00064   0.00043   0.00081   1.88152
   A34        1.95877  -0.00033   0.00057  -0.00143   0.00034   1.95911
   A35        1.90468  -0.00011  -0.00076   0.00060  -0.00068   1.90400
   A36        1.91790   0.00039  -0.00052   0.00125  -0.00008   1.91782
   A37        1.89449   0.00043  -0.00082   0.00292   0.00026   1.89475
   A38        1.92688  -0.00026   0.00109  -0.00266  -0.00007   1.92681
   A39        1.85809  -0.00012   0.00040  -0.00057   0.00021   1.85831
   A40        2.28190   0.00052  -0.00236   0.00129  -0.00193   2.27997
   A41        2.16486   0.00161   0.00212   0.00305   0.00350   2.16836
   A42        1.83315  -0.00213   0.00037  -0.00418  -0.00137   1.83177
   A43        1.90956   0.00019  -0.00054   0.00068  -0.00018   1.90938
   A44        2.23252  -0.00071   0.00571  -0.00245   0.00466   2.23717
   A45        2.13854   0.00057  -0.00491   0.00321  -0.00371   2.13483
   A46        1.90385   0.00369  -0.00044   0.00734   0.00253   1.90638
   A47        2.18683  -0.00179   0.00047  -0.00367  -0.00102   2.18582
   A48        2.19225  -0.00190  -0.00008  -0.00364  -0.00156   2.19069
   A49        1.91304  -0.00296  -0.00122  -0.00537  -0.00340   1.90964
   A50        2.17312   0.00140   0.00178   0.00136   0.00234   2.17546
   A51        2.19685   0.00156  -0.00059   0.00414   0.00109   2.19793
   A52        1.86484   0.00122   0.00190   0.00167   0.00254   1.86738
   A53        2.08068  -0.00181  -0.01484  -0.00686  -0.01778   2.06290
   A54        2.31974   0.00057   0.01269   0.00436   0.01468   2.33442
   A55        1.94731  -0.00007  -0.00071   0.00009  -0.00071   1.94660
   A56        1.94719  -0.00005  -0.00102   0.00016  -0.00099   1.94620
   A57        1.91480   0.00054   0.00207   0.00046   0.00243   1.91723
   A58        1.89610   0.00013  -0.00116   0.00167  -0.00070   1.89541
   A59        1.87819  -0.00028   0.00043  -0.00127  -0.00003   1.87816
   A60        1.87764  -0.00029   0.00047  -0.00121   0.00003   1.87767
   A61        1.96692   0.00156  -0.00482   0.00536  -0.00206   1.96486
   A62        1.90983  -0.00039  -0.00003  -0.00075  -0.00053   1.90930
   A63        1.91165  -0.00037   0.00089  -0.00084   0.00036   1.91202
   A64        1.90722  -0.00053   0.00150  -0.00149   0.00073   1.90795
   A65        1.90704  -0.00047   0.00202  -0.00084   0.00152   1.90856
   A66        1.85799   0.00012   0.00077  -0.00185   0.00009   1.85808
   A67        2.30809  -0.00085  -0.00260  -0.00214  -0.00281   2.30528
   A68        2.14699   0.00062   0.00301   0.00124   0.00289   2.14988
   A69        1.82810   0.00024  -0.00041   0.00091  -0.00008   1.82802
   A70        1.91428  -0.00269   0.00135  -0.00573  -0.00107   1.91321
   A71        2.24240   0.00078   0.00004   0.00069   0.00038   2.24278
   A72        2.12650   0.00190  -0.00138   0.00504   0.00069   2.12719
   A73        1.90836   0.00199  -0.00107   0.00389   0.00057   1.90893
   A74        2.18374  -0.00039   0.00020   0.00005   0.00018   2.18392
   A75        2.19109  -0.00159   0.00087  -0.00393  -0.00075   2.19034
   A76        1.91141  -0.00277  -0.00028  -0.00580  -0.00243   1.90898
   A77        2.17054   0.00074   0.00243  -0.00025   0.00225   2.17278
   A78        2.20123   0.00203  -0.00214   0.00604   0.00019   2.20142
   A79        1.86262   0.00323   0.00041   0.00674   0.00301   1.86563
   A80        2.22511  -0.00309  -0.00625  -0.00944  -0.00908   2.21603
   A81        2.19534  -0.00014   0.00580   0.00274   0.00604   2.20138
   A82        1.96404  -0.00045  -0.01005   0.00019  -0.01623   1.94782
   A83        2.14185   0.00121   0.02527   0.00650   0.02170   2.16354
   A84        2.17717  -0.00077  -0.00806  -0.00714  -0.01709   2.16008
   A85        2.31623   0.00167   0.03015   0.01548   0.03532   2.35155
   A86        1.76613  -0.00074   0.00911  -0.00233   0.00644   1.77256
   A87        1.64638   0.00000  -0.01601  -0.00369  -0.01676   1.62962
   A88        1.78397  -0.00024   0.01331  -0.00198   0.01129   1.79526
   A89        1.63454  -0.00053  -0.01248  -0.00485  -0.01358   1.62097
   A90        2.43693   0.00059  -0.02029   0.00340  -0.01927   2.41766
    D1        3.12819   0.00020  -0.00021   0.00350   0.00121   3.12939
    D2        1.02738   0.00001   0.00290   0.00089   0.00327   1.03065
    D3       -1.00617  -0.00002   0.00223   0.00067   0.00257  -1.00361
    D4        1.04325   0.00024  -0.00083   0.00411   0.00073   1.04397
    D5       -1.05756   0.00004   0.00228   0.00150   0.00279  -1.05477
    D6       -3.09111   0.00001   0.00161   0.00128   0.00208  -3.08903
    D7       -1.06667  -0.00001   0.00111   0.00091   0.00149  -1.06518
    D8        3.11570  -0.00020   0.00422  -0.00170   0.00355   3.11926
    D9        1.08215  -0.00023   0.00354  -0.00192   0.00285   1.08500
   D10       -1.59234   0.00033   0.02210   0.02382   0.03166  -1.56068
   D11        1.44578  -0.00002   0.01611   0.02029   0.02432   1.47010
   D12        0.51614   0.00028   0.01920   0.02533   0.02934   0.54548
   D13       -2.72893  -0.00007   0.01322   0.02181   0.02201  -2.70692
   D14        2.54633   0.00041   0.02028   0.02560   0.03048   2.57681
   D15       -0.69874   0.00006   0.01429   0.02207   0.02315  -0.67559
   D16        3.01564   0.00053  -0.00283   0.00696   0.00006   3.01571
   D17       -0.07821  -0.00043  -0.00675  -0.01726  -0.01370  -0.09191
   D18       -0.03642   0.00064   0.00229   0.00958   0.00615  -0.03027
   D19       -3.13027  -0.00033  -0.00162  -0.01464  -0.00761  -3.13788
   D20       -3.04053  -0.00012   0.00347  -0.00316   0.00213  -3.03840
   D21        0.11160  -0.00004   0.00342   0.00066   0.00365   0.11526
   D22        0.02044  -0.00026  -0.00133  -0.00570  -0.00366   0.01678
   D23       -3.11061  -0.00018  -0.00138  -0.00188  -0.00213  -3.11274
   D24        0.03959  -0.00068  -0.00239  -0.00995  -0.00639   0.03320
   D25       -2.80553  -0.00070  -0.00502  -0.00451  -0.00694  -2.81247
   D26        3.13707   0.00015   0.00182   0.01214   0.00663  -3.13949
   D27        0.29195   0.00013  -0.00081   0.01758   0.00608   0.29803
   D28        0.00376  -0.00018  -0.00018  -0.00041  -0.00029   0.00347
   D29       -3.13559  -0.00003  -0.00306  -0.00073  -0.00333  -3.13892
   D30        3.13478  -0.00027  -0.00013  -0.00425  -0.00183   3.13294
   D31       -0.00457  -0.00011  -0.00301  -0.00457  -0.00487  -0.00944
   D32       -0.02629   0.00059   0.00156   0.00639   0.00409  -0.02220
   D33        2.79246  -0.00009  -0.00069  -0.00332  -0.00205   2.79041
   D34        3.11302   0.00043   0.00450   0.00672   0.00718   3.12020
   D35       -0.35142  -0.00024   0.00225  -0.00299   0.00105  -0.35037
   D36        0.91213  -0.00056  -0.07196  -0.01464  -0.07846   0.83366
   D37        2.97918  -0.00057  -0.02192  -0.00916  -0.02497   2.95421
   D38       -0.81617  -0.00020  -0.04748  -0.00792  -0.05039  -0.86656
   D39       -1.86505  -0.00003  -0.07271  -0.00524  -0.07545  -1.94051
   D40        0.20200  -0.00005  -0.02268   0.00023  -0.02196   0.18004
   D41        2.68983   0.00032  -0.04823   0.00147  -0.04738   2.64246
   D42       -1.04244  -0.00025   0.00093  -0.00456  -0.00076  -1.04319
   D43        1.05827   0.00001  -0.00025  -0.00140  -0.00067   1.05759
   D44        3.08960   0.00003  -0.00049  -0.00104  -0.00086   3.08874
   D45       -3.12751  -0.00023   0.00036  -0.00383  -0.00120  -3.12871
   D46       -1.02681   0.00004  -0.00082  -0.00068  -0.00111  -1.02792
   D47        1.00452   0.00005  -0.00107  -0.00032  -0.00129   1.00323
   D48        1.06800  -0.00008  -0.00095  -0.00217  -0.00185   1.06615
   D49       -3.11448   0.00018  -0.00213   0.00099  -0.00177  -3.11625
   D50       -1.08315   0.00020  -0.00238   0.00135  -0.00195  -1.08510
   D51        1.46037  -0.00035  -0.03330  -0.03133  -0.04588   1.41449
   D52       -1.58071  -0.00023  -0.03526  -0.03359  -0.04883  -1.62954
   D53       -0.64624  -0.00030  -0.03216  -0.03314  -0.04541  -0.69165
   D54        2.59588  -0.00018  -0.03412  -0.03540  -0.04837   2.54751
   D55       -2.67672  -0.00027  -0.03277  -0.03266  -0.04579  -2.72251
   D56        0.56539  -0.00015  -0.03473  -0.03493  -0.04874   0.51665
   D57       -3.03252  -0.00051  -0.00409  -0.00777  -0.00736  -3.03988
   D58        0.03285   0.00033  -0.00063   0.01373   0.00489   0.03774
   D59        0.02286  -0.00047  -0.00230  -0.00555  -0.00459   0.01827
   D60        3.08824   0.00037   0.00116   0.01594   0.00765   3.09589
   D61        3.05037   0.00020   0.00240   0.00603   0.00497   3.05534
   D62       -0.11430   0.00020   0.00012   0.00715   0.00305  -0.11126
   D63       -0.01241   0.00021   0.00104   0.00408   0.00275  -0.00966
   D64        3.10609   0.00022  -0.00125   0.00520   0.00083   3.10692
   D65       -0.02519   0.00046   0.00271   0.00491   0.00474  -0.02046
   D66        2.93960   0.00045   0.00323   0.00154   0.00410   2.94370
   D67       -3.09547  -0.00025  -0.00110  -0.01491  -0.00708  -3.10255
   D68       -0.13068  -0.00027  -0.00058  -0.01828  -0.00772  -0.13840
   D69       -0.00300   0.00009   0.00065  -0.00112   0.00015  -0.00285
   D70        3.11920   0.00013  -0.00050   0.00596   0.00183   3.12103
   D71       -3.12142   0.00008   0.00293  -0.00225   0.00207  -3.11935
   D72        0.00078   0.00012   0.00178   0.00483   0.00375   0.00453
   D73        0.01706  -0.00037  -0.00204  -0.00234  -0.00297   0.01409
   D74       -2.91338  -0.00002   0.00161   0.00340   0.00294  -2.91044
   D75       -3.10482  -0.00041  -0.00090  -0.00949  -0.00469  -3.10951
   D76        0.24793  -0.00006   0.00275  -0.00376   0.00122   0.24915
   D77       -0.59599   0.00010   0.07911   0.01861   0.08711  -0.50888
   D78       -2.65616   0.00029   0.03035   0.01311   0.03482  -2.62134
   D79        1.13742  -0.00004   0.05285   0.01229   0.05749   1.19492
   D80        2.31370   0.00004   0.07719   0.01332   0.08314   2.39684
   D81        0.25353   0.00023   0.02843   0.00782   0.03085   0.28438
   D82       -2.23607  -0.00009   0.05093   0.00700   0.05352  -2.18255
   D83       -1.06455  -0.00007  -0.00027  -0.00067  -0.00039  -1.06494
   D84        3.09288  -0.00017   0.00110  -0.00186   0.00044   3.09332
   D85        1.06228   0.00012  -0.00032   0.00128   0.00042   1.06269
   D86        1.05991   0.00001  -0.00300   0.00165  -0.00249   1.05742
   D87       -1.06584  -0.00009  -0.00163   0.00047  -0.00166  -1.06750
   D88       -3.09645   0.00020  -0.00305   0.00361  -0.00168  -3.09813
   D89        3.13890  -0.00003  -0.00171   0.00056  -0.00149   3.13741
   D90        1.01314  -0.00013  -0.00034  -0.00063  -0.00066   1.01248
   D91       -1.01747   0.00016  -0.00175   0.00251  -0.00068  -1.01815
   D92       -0.02170   0.00007   0.00250   0.00643   0.00507  -0.01664
   D93        3.12005   0.00014   0.00517   0.00832   0.00849   3.12854
   D94        2.10553   0.00024   0.00027   0.00802   0.00353   2.10906
   D95       -1.03591   0.00031   0.00294   0.00991   0.00695  -1.02895
   D96       -2.15113  -0.00018   0.00316   0.00449   0.00491  -2.14623
   D97        0.99062  -0.00011   0.00583   0.00638   0.00833   0.99895
   D98       -3.13848   0.00003   0.00286   0.00040   0.00301  -3.13547
   D99        0.00560   0.00002   0.00078   0.00097   0.00115   0.00675
   D100       0.00298  -0.00003   0.00054  -0.00124   0.00004   0.00302
   D101      -3.13613  -0.00004  -0.00154  -0.00067  -0.00181  -3.13794
   D102       3.13952  -0.00009  -0.00266  -0.00111  -0.00312   3.13640
   D103      -0.00395  -0.00003  -0.00153  -0.00062  -0.00179  -0.00574
   D104      -0.00195  -0.00003  -0.00062   0.00034  -0.00049  -0.00244
   D105       3.13776   0.00003   0.00050   0.00083   0.00084   3.13860
   D106      -0.00294   0.00007  -0.00027   0.00169   0.00040  -0.00254
   D107      -3.12887  -0.00006   0.00222  -0.00155   0.00159  -3.12727
   D108       3.13636   0.00008   0.00165   0.00116   0.00211   3.13847
   D109       0.01044  -0.00005   0.00414  -0.00208   0.00330   0.01374
   D110       0.00018   0.00008   0.00048   0.00071   0.00076   0.00095
   D111       3.13992   0.00006   0.00062   0.00125   0.00112   3.14103
   D112      -3.13952   0.00001  -0.00065   0.00021  -0.00057  -3.14009
   D113       0.00021   0.00000  -0.00051   0.00075  -0.00021   0.00000
   D114       0.00166  -0.00009  -0.00014  -0.00145  -0.00071   0.00095
   D115       3.12793   0.00000  -0.00268   0.00158  -0.00206   3.12587
   D116      -3.13803  -0.00007  -0.00028  -0.00199  -0.00107  -3.13910
   D117      -0.01176   0.00002  -0.00283   0.00103  -0.00242  -0.01419
   D118      -1.38251  -0.00049  -0.02883  -0.00346  -0.03011  -1.41263
   D119       1.03677   0.00091   0.01703   0.01212   0.02180   1.05857
   D120       2.97069   0.00009  -0.00015   0.00360   0.00126   2.97194
   D121       1.77758  -0.00066  -0.02583  -0.00728  -0.02864   1.74894
   D122      -2.08632   0.00074   0.02003   0.00830   0.02327  -2.06305
   D123      -0.15241  -0.00007   0.00285  -0.00022   0.00273  -0.14967
   D124      -0.85992   0.00116  -0.02190   0.01677  -0.01497  -0.87488
   D125       3.09587  -0.00046  -0.04758   0.00244  -0.04628   3.04959
   D126       1.11101   0.00029  -0.04071   0.01007  -0.03641   1.07461
   D127       2.30024   0.00229   0.12524   0.04895   0.14450   2.44474
   D128      -0.02715   0.00067   0.09956   0.03462   0.11319   0.08604
   D129      -2.01201   0.00142   0.10644   0.04225   0.12306  -1.88895
         Item               Value     Threshold  Converged?
 Maximum Force            0.008312     0.000450     NO 
 RMS     Force            0.001146     0.000300     NO 
 Maximum Displacement     0.221658     0.001800     NO 
 RMS     Displacement     0.042723     0.001200     NO 
 Predicted change in Energy=-7.326067D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756976   -2.925931    3.048505
      2          6           0       -2.575501   -3.607828    1.662505
      3          6           0       -1.390676   -3.063173    0.915851
      4          6           0       -1.279534   -2.000801    0.034611
      5          7           0       -0.074444   -3.519791    1.107601
      6          6           0        0.781162   -2.740537    0.383154
      7          7           0        0.074972   -1.793439   -0.268086
      8          6           0       -1.587983    3.968648    2.839381
      9          6           0       -1.691816    4.287289    1.320800
     10          6           0       -0.728809    3.473057    0.500862
     11          6           0       -0.815020    2.169729    0.038580
     12          7           0        0.555089    3.903645    0.132724
     13          6           0        1.203947    2.886383   -0.510897
     14          7           0        0.397627    1.810576   -0.573987
     15          6           0        5.760491    0.222902    2.232582
     16          6           0        6.038459   -0.197802    0.776153
     17          6           0        4.784797   -0.276569   -0.051583
     18          6           0        3.451726   -0.060017    0.258908
     19          7           0        4.782827   -0.623925   -1.412279
     20          6           0        3.499023   -0.614654   -1.880667
     21          7           0        2.661119   -0.274123   -0.881756
     22          1           0       -3.635341   -3.337414    3.559247
     23          1           0       -2.905244   -1.846907    2.934575
     24          1           0       -1.886254   -3.088133    3.696814
     25          1           0       -3.473330   -3.440833    1.058335
     26          1           0       -2.481698   -4.695386    1.789116
     27          1           0       -2.056425   -1.369702   -0.369276
     28          1           0        0.192416   -4.309763    1.683980
     29          1           0        1.849557   -2.872035    0.347076
     30          1           0       -1.803424    2.911163    3.031542
     31          1           0       -2.312212    4.570380    3.400725
     32          1           0       -0.588565    4.194460    3.231660
     33          1           0       -2.709988    4.072184    0.978338
     34          1           0       -1.526563    5.359792    1.152054
     35          1           0       -1.630433    1.473503    0.155308
     36          1           0        0.931026    4.830690    0.298053
     37          1           0        2.200288    2.954587   -0.915965
     38          1           0        5.301945    1.218008    2.283638
     39          1           0        5.101006   -0.492624    2.739035
     40          1           0        6.699673    0.261748    2.794023
     41          1           0        6.541960   -1.176133    0.768183
     42          1           0        6.736469    0.515806    0.313640
     43          1           0        3.021371    0.228769    1.203538
     44          1           0        5.607734   -0.845969   -1.959178
     45          1           0        3.217666   -0.845209   -2.895930
     46          8           0       -0.785706   -0.069441   -2.509330
     47          1           0       -0.969148   -0.817137   -3.096890
     48          1           0       -1.269819    0.735955   -2.788271
     49         29           0        0.688624   -0.084857   -1.020830
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.555285   0.000000
     3  C    2.536498   1.502648   0.000000
     4  C    3.481704   2.629089   1.384764   0.000000
     5  N    3.363889   2.563387   1.406320   2.216051   0.000000
     6  C    4.433609   3.695418   2.259367   2.217015   1.365329
     7  N    4.505801   3.747559   2.272016   1.403321   2.212494
     8  C    6.996106   7.730667   7.292833   6.602742   7.833683
     9  C    7.493335   7.951762   7.367765   6.431511   7.975703
    10  C    7.179902   7.409360   6.582750   5.521215   7.049557
    11  C    6.228691   6.254326   5.337064   4.196321   5.836258
    12  N    8.131093   8.280281   7.275703   6.183684   7.513595
    13  C    7.882972   7.821936   6.645668   5.509067   6.729999
    14  N    6.745997   6.572708   5.401026   4.208308   5.609225
    15  C    9.117463   9.191749   7.979428   7.703108   7.022806
    16  C    9.485038   9.306675   7.963788   7.573223   6.965131
    17  C    8.573681   8.258896   6.843797   6.305276   5.956041
    18  C    7.385344   7.133338   5.735799   5.118767   5.012405
    19  N    9.057950   8.514868   7.034363   6.382907   6.191036
    20  C    8.293145   7.642840   6.142061   5.331444   5.489922
    21  N    7.199638   6.708878   5.237102   4.398851   4.687773
    22  H    1.096221   2.189524   3.478689   4.445158   4.327102
    23  H    1.095106   2.197210   2.801511   3.328124   3.761622
    24  H    1.097621   2.209877   2.824885   3.868091   3.189514
    25  H    2.176939   1.094992   2.121409   2.816815   3.400160
    26  H    2.189249   1.098914   2.148729   3.432823   2.764300
    27  H    3.820189   3.067048   2.227693   1.079339   3.276019
    28  H    3.532115   2.855616   2.156430   3.196617   1.013648
    29  H    5.340484   4.674707   3.295323   3.263110   2.167895
    30  H    5.914492   6.705789   6.351315   5.777841   6.931673
    31  H    7.517750   8.365035   8.080530   7.455037   8.701546
    32  H    7.445504   8.202796   7.660261   7.005700   8.017832
    33  H    7.298042   7.711598   7.256570   6.310148   8.037468
    34  H    8.588576   9.043176   8.427372   7.449029   8.997645
    35  H    5.384673   5.383746   4.606228   3.494064   5.316103
    36  H    9.018399   9.239375   8.251367   7.185071   8.449668
    37  H    8.652860   8.515982   7.243205   6.129325   7.154495
    38  H    9.094144   9.258977   8.061671   7.663858   7.261912
    39  H    8.231928   8.354171   7.216208   7.092234   6.213743
    40  H    9.982699  10.113497   8.946306   8.740780   7.939316
    41  H    9.733030   9.478451   8.155332   7.898985   7.027428
    42  H   10.461861  10.273099   8.900687   8.406394   7.956441
    43  H    6.837056   6.801111   5.512333   4.983488   4.862611
    44  H    9.968526   9.365351   7.884132   7.262457   6.988678
    45  H    8.681133   7.872241   6.378547   5.490744   5.832637
    46  O    6.552478   5.755672   4.589149   3.231974   5.049060
    47  H    6.738636   5.746318   4.617841   3.362097   5.077655
    48  H    7.049043   6.354736   5.307401   3.931742   5.892208
    49  Cu   6.041800   5.501466   4.116381   2.942523   4.112331
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349004   0.000000
     8  C    7.527222   6.754511   0.000000
     9  C    7.509003   6.528503   1.555121   0.000000
    10  C    6.395516   5.382688   2.540169   1.504211   0.000000
    11  C    5.174673   4.073430   3.417319   2.626198   1.385569
    12  N    6.652742   5.731311   3.452966   2.570465   1.403327
    13  C    5.713170   4.820195   4.493387   3.701768   2.259068
    14  N    4.666460   3.631337   4.500112   3.753677   2.277719
    15  C    6.082440   6.530245   8.270362   8.537415   7.461459
    16  C    5.853129   6.260964   8.931900   8.953761   7.703695
    17  C    4.721147   4.952799   8.184856   8.041066   6.690646
    18  C    3.785834   3.832094   6.948932   6.817822   5.478871
    19  N    4.870005   4.984059   8.930597   8.573841   7.129061
    20  C    4.126867   3.964098   8.316438   7.824528   6.344732
    21  N    3.349244   3.061547   7.064194   6.678756   5.238760
    22  H    5.472598   5.549663   7.621576   8.180711   8.011502
    23  H    4.571423   4.375109   5.963633   6.457943   6.241942
    24  H    4.268052   4.609020   7.114936   7.751135   7.389384
    25  H    4.364285   4.130829   7.850291   7.935146   7.459561
    26  H    4.055171   4.380631   8.773099   9.029489   8.453146
    27  H    3.239944   2.175465   6.246031   5.915305   5.096275
    28  H    2.121613   3.186886   8.546161   8.808606   7.925952
    29  H    1.077062   2.165858   8.051286   8.046451   6.850680
    30  H    6.755424   6.045593   1.096182   2.198367   2.806218
    31  H    8.492597   7.723796   1.096219   2.188863   3.481449
    32  H    7.621308   6.967313   1.097138   2.208431   2.827958
    33  H    7.678251   6.611740   2.175568   1.095547   2.124148
    34  H    8.457667   7.466620   2.187722   1.098201   2.149472
    35  H    4.860641   3.709525   3.664942   3.046232   2.220484
    36  H    7.573189   6.703166   3.680607   2.867158   2.153915
    37  H    6.011328   5.242182   5.429727   4.682700   3.294817
    38  H    6.302333   6.549912   7.439488   7.698067   6.680833
    39  H    5.409653   5.999659   8.040870   8.426232   7.397485
    40  H    7.060792   7.582016   9.079009   9.422975   8.411506
    41  H    5.981839   6.578514   9.841473   9.896940   8.634263
    42  H    6.787804   7.074359   9.359380   9.288403   8.031859
    43  H    3.808983   3.864747   6.157014   6.220889   5.008294
    44  H    5.689614   5.862504   9.898740   9.507471   8.053419
    45  H    4.503467   4.204906   8.897262   8.259924   6.764635
    46  O    4.237486   2.955692   6.749705   5.871288   4.649063
    47  H    4.344393   3.169461   7.650229   6.789211   5.604226
    48  H    5.133269   3.815447   6.497846   5.447431   4.313098
    49  Cu   3.005390   1.965311   6.042770   5.501398   4.121094
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.211906   0.000000
    13  C    2.211729   1.367511   0.000000
    14  N    1.405256   2.214762   1.345917   0.000000
    15  C    7.200078   6.712189   5.948353   6.257623   0.000000
    16  C    7.288305   6.877733   5.877176   6.138033   1.541247
    17  C    6.111502   5.949671   4.799763   4.886342   2.533547
    18  C    4.819277   4.910910   3.785021   3.677003   3.050546
    19  N    6.422258   6.384332   5.093441   5.085225   3.867552
    20  C    5.481539   5.756346   4.404646   4.148230   4.768076
    21  N    4.347756   4.787304   3.499956   3.092586   4.421792
    22  H    7.118844   9.040670   8.872454   7.736295  10.134967
    23  H    5.374866   7.272766   7.152675   6.049475   8.937106
    24  H    6.494254   8.218750   7.934041   6.888628   8.460475
    25  H    6.291655   8.427709   8.023283   6.725034  10.003263
    26  H    7.278186   9.268713   8.738264   7.496820   9.608324
    27  H    3.772931   5.905946   5.363240   4.022244   8.391081
    28  H    6.760628   8.366481   7.591127   6.526797   7.200658
    29  H    5.710913   6.901553   5.857671   4.988316   5.331901
    30  H    3.237976   3.866620   4.646909   4.365290   8.067087
    31  H    4.394170   4.398384   5.522681   5.545997   9.243033
    32  H    3.787688   3.316010   4.350965   4.597655   7.555259
    33  H    2.844887   3.377010   4.352336   4.145100   9.388243
    34  H    3.452914   2.737275   4.042133   4.390747   8.980887
    35  H    1.078543   3.268426   3.236320   2.181403   7.778484
    36  H    3.193230   1.013940   2.123491   3.188426   6.949665
    37  H    3.258718   2.169594   1.077695   2.162243   5.481833
    38  H    6.585083   5.862739   5.233210   5.706968   1.096862
    39  H    7.027087   6.839985   6.096459   6.196984   1.096993
    40  H    8.228212   7.622456   6.929228   7.311508   1.094892
    41  H    8.114941   7.877218   6.828943   6.962375   2.170819
    42  H    7.735380   7.051215   6.075220   6.530331   2.172709
    43  H    4.454475   4.553449   3.647633   3.541997   2.926046
    44  H    7.371380   7.243211   5.951581   6.010091   4.328588
    45  H    5.827843   6.230062   4.865000   4.516329   5.823097
    46  O    3.392136   4.956167   4.085260   2.946234   8.088504
    47  H    4.333162   5.919416   5.012561   3.890757   8.647137
    48  H    3.202130   4.679397   3.991277   2.972918   8.654331
    49  Cu   2.909717   4.154114   3.058408   1.969013   6.033510
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504334   0.000000
    18  C    2.641536   1.385777   0.000000
    19  N    2.558794   1.404334   2.209681   0.000000
    20  C    3.698809   2.261208   2.210800   1.366611   0.000000
    21  N    3.763099   2.280176   1.404285   2.214828   1.347541
    22  H   10.544439   9.659482   8.477034  10.146165   9.375779
    23  H    9.347093   8.397608   7.124832   8.916124   8.106765
    24  H    8.926665   8.152195   7.034395   8.755101   8.138034
    25  H   10.053408   8.912976   7.747607   9.066589   8.077049
    26  H    9.687488   8.701498   7.683339   8.921830   8.117185
    27  H    8.259087   6.935286   5.696457   6.958406   5.806669
    28  H    7.204761   6.353644   5.542046   6.651624   6.106897
    29  H    4.988239   3.938401   3.237617   4.093092   3.574821
    30  H    8.731986   7.941785   6.643193   8.696155   8.042209
    31  H    9.967830   9.261689   8.033341  10.024241   9.410002
    32  H    8.320993   7.722876   6.577369   8.581076   8.122305
    33  H    9.736990   8.726064   7.453816   9.160282   8.288074
    34  H    9.394557   8.546962   7.413190   9.065819   8.375435
    35  H    7.873411   6.652873   5.309496   6.927224   5.900585
    36  H    7.183327   6.407643   5.502225   6.893072   6.402594
    37  H    5.247130   4.226962   3.469043   4.440899   3.918781
    38  H    2.195332   2.820365   3.025919   4.161971   4.893936
    39  H    2.195140   2.816774   3.009702   4.165559   4.891102
    40  H    2.172600   3.471889   4.132736   4.706558   5.732797
    41  H    1.100321   2.137487   3.324849   2.855502   4.073220
    42  H    1.100169   2.137819   3.335281   2.845083   4.071115
    43  H    3.076921   2.222694   1.077464   3.266851   3.232929
    44  H    2.843885   2.154149   3.191551   1.014334   2.122812
    45  H    4.675490   3.296902   3.259496   2.167929   1.078461
    46  O    7.574966   6.092120   5.061527   5.702591   4.364789
    47  H    8.030603   6.532533   5.601672   5.996704   4.635164
    48  H    8.184617   6.721089   5.675549   6.354302   5.038824
    49  Cu   5.644700   4.213648   3.045173   4.148051   2.986360
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.291663   0.000000
    23  H    6.929822   1.773378   0.000000
    24  H    7.039926   1.772110   1.777636   0.000000
    25  H    7.171016   2.508288   2.526578   3.099158   0.000000
    26  H    7.289011   2.511642   3.099242   2.564591   1.758203
    27  H    4.870129   4.668850   3.444365   4.417584   2.887087
    28  H    5.381811   4.371935   4.150319   3.140820   3.818923
    29  H    2.986269   6.373283   5.509462   5.022323   5.400236
    30  H    6.737366   6.532925   4.884940   6.036638   6.857841
    31  H    8.157382   8.019290   6.461467   7.676062   8.427012
    32  H    6.888315   8.131377   6.477143   7.411918   8.446474
    33  H    7.155357   7.900602   6.237036   7.703167   7.552119
    34  H    7.308492   9.267303   7.550804   8.830210   9.013860
    35  H    4.748380   6.225061   4.513822   5.780677   5.325638
    36  H    5.517635   9.909845   8.139934   9.066223   9.401834
    37  H    3.261611   9.678397   7.996715   8.630875   8.774349
    38  H    4.384078  10.112079   8.784951   8.497654  10.010575
    39  H    4.371604   9.224388   8.122337   7.515038   9.221493
    40  H    5.487115  10.970509   9.834664   9.260393  10.964111
    41  H    4.312406  10.772123   9.715598   9.125097  10.272248
    42  H    4.319888  11.530642  10.267148   9.939093  10.974951
    43  H    2.175117   7.910679   6.513807   6.426744   7.461113
    44  H    3.189104  11.049650   9.870232   9.652844   9.914859
    45  H    2.166283   9.738794   8.514001   8.633944   8.194078
    46  O    3.817263   7.458398   6.106384   6.988557   5.596234
    47  H    4.287250   7.600299   6.417746   7.221697   5.515487
    48  H    4.484120   7.904367   6.488201   7.553805   6.090763
    49  Cu   1.986429   7.088929   5.627249   6.156771   5.736494
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.987441   0.000000
    28  H    2.703820   4.232861   0.000000
    29  H    4.915674   4.245805   2.569142   0.000000
    30  H    7.737135   5.473151   7.611904   7.348197   0.000000
    31  H    9.406404   7.040093   9.384952   9.057297   1.774307
    32  H    9.202948   6.788318   8.679117   8.012529   1.778421
    33  H    8.807937   5.644230   8.898254   8.331273   2.526950
    34  H   10.120510   6.919630   9.835554   8.933596   3.099179
    35  H    6.438102   2.922408   6.253462   5.570529   3.220173
    36  H   10.228200   6.914843   9.274386   7.757453   4.316684
    37  H    9.368059   6.092451   7.972581   5.972253   5.622669
    38  H    9.787639   8.238920   7.551366   5.691898   7.342507
    39  H    8.721407   7.852368   6.306976   4.685614   7.703407
    40  H   10.482395   9.451844   8.029652   6.271505   8.909460
    41  H    9.739294   8.675454   7.139680   5.007201   9.564215
    42  H   10.691498   9.018675   8.245518   5.946468   9.276556
    43  H    7.407697   5.550934   5.369552   3.423691   5.815108
    44  H    9.711160   7.844834   7.388920   4.852592   9.692708
    45  H    8.322035   5.871552   6.490828   4.061630   8.628824
    46  O    6.538531   2.808067   6.043253   4.791471   6.373461
    47  H    6.418853   2.987872   6.033605   4.901897   7.221767
    48  H    7.205594   3.302133   6.899162   5.707758   6.235903
    49  Cu   6.261287   3.100104   5.041037   3.314709   5.622113
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.772246   0.000000
    33  H    2.504872   3.097232   0.000000
    34  H    2.509369   2.561757   1.757443   0.000000
    35  H    4.537423   4.237103   2.931887   4.013419   0.000000
    36  H    4.495878   3.364520   3.780886   2.654997   4.225181
    37  H    6.450368   5.149542   5.380355   4.893989   4.244485
    38  H    8.394145   6.667542   8.604719   8.066187   7.256233
    39  H    9.001536   7.388008   9.216786   8.982981   7.473524
    40  H   10.007321   8.293140  10.312994   9.816163   8.821668
    41  H   10.878834   9.260474  10.638963  10.390703   8.613024
    42  H   10.385003   8.700774  10.115592   9.614823   8.423021
    43  H    7.219718   5.733378   6.904421   6.856657   4.928227
    44  H   10.990493   9.526009  10.099590   9.954367   7.889364
    45  H    9.977776   8.799604   8.621356   8.797495   6.179849
    46  O    7.667262   7.153928   5.746281   6.590233   3.192888
    47  H    8.546822   8.081553   6.598747   7.517891   4.032508
    48  H    7.354799   6.976026   5.233722   6.080456   3.055925
    49  Cu   7.087058   6.166639   5.729592   6.266791   3.031470
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.569947   0.000000
    38  H    6.008240   4.782618   0.000000
    39  H    7.189214   5.801418   1.781580   0.000000
    40  H    7.770611   6.423384   1.768776   1.768570   0.000000
    41  H    8.233196   6.224894   3.092919   2.535308   2.489258
    42  H    7.233370   5.294952   2.536107   3.094222   2.493632
    43  H    5.134893   3.549162   2.710392   2.683848   4.007572
    44  H    7.693579   5.209914   4.728107   4.738652   5.001228
    45  H    6.902614   4.403836   5.952227   5.951816   6.762048
    46  O    5.902529   4.538691   7.854270   7.897961   9.179659
    47  H    6.858152   5.387732   8.509906   8.426748   9.730245
    48  H    5.579961   4.524323   8.315330   8.523375   9.741647
    49  Cu   5.095176   3.396225   5.822345   5.811366   7.127830
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.762696   0.000000
    43  H    3.815472   3.830961   0.000000
    44  H    2.901772   2.879960   4.224584   0.000000
    45  H    4.958444   4.953350   4.242358   2.567086   0.000000
    46  O    8.103181   8.055730   5.326176   6.463880   4.096128
    47  H    8.454845   8.531411   5.959181   6.674623   4.191728
    48  H    8.793653   8.589002   5.882694   7.105675   4.759117
    49  Cu   6.217153   6.222382   3.238501   5.065317   3.238856
                   46         47         48         49
    46  O    0.000000
    47  H    0.968466   0.000000
    48  H    0.980222   1.611752   0.000000
    49  Cu   2.095118   2.755805   2.762802   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.387248   -2.546275    2.099468
      2          6           0       -4.013287   -3.254794    0.766402
      3          6           0       -2.656860   -2.842165    0.268614
      4          6           0       -2.268618   -1.804398   -0.561976
      5          7           0       -1.456716   -3.431214    0.704974
      6          6           0       -0.401564   -2.750932    0.168323
      7          7           0       -0.867124   -1.741143   -0.595477
      8          6           0       -2.493675    4.187924    2.201649
      9          6           0       -2.269121    4.503000    0.695427
     10          6           0       -1.255444    3.586513    0.066808
     11          6           0       -1.385093    2.295362   -0.418908
     12          7           0        0.112850    3.878562   -0.041853
     13          6           0        0.764997    2.794189   -0.560431
     14          7           0       -0.120795    1.807315   -0.790532
     15          6           0        4.406588   -0.304606    2.977816
     16          6           0        4.915284   -0.763942    1.597352
     17          6           0        3.843543   -0.719140    0.542656
     18          6           0        2.505273   -0.362940    0.592983
     19          7           0        4.068201   -1.075701   -0.796951
     20          6           0        2.906828   -0.937230   -1.503820
     21          7           0        1.931738   -0.503362   -0.681127
     22          1           0       -5.385373   -2.860195    2.426428
     23          1           0       -4.398424   -1.458675    1.971956
     24          1           0       -3.679457   -2.792514    2.901446
     25          1           0       -4.755547   -3.000610    0.002566
     26          1           0       -4.058583   -4.345127    0.895759
     27          1           0       -2.883542   -1.099508   -1.100466
     28          1           0       -1.389154   -4.239790    1.312529
     29          1           0        0.634302   -2.992813    0.337252
     30          1           0       -2.850256    3.160115    2.336085
     31          1           0       -3.246441    4.866157    2.620026
     32          1           0       -1.570816    4.312122    2.781836
     33          1           0       -3.218782    4.391810    0.160633
     34          1           0       -1.964476    5.551145    0.574473
     35          1           0       -2.275214    1.688444   -0.469806
     36          1           0        0.543594    4.762962    0.203851
     37          1           0        1.822374    2.755335   -0.765057
     38          1           0        4.052156    0.733077    2.951391
     39          1           0        3.591441   -0.943654    3.339128
     40          1           0        5.218716   -0.358709    3.710147
     41          1           0        5.307004   -1.789245    1.674914
     42          1           0        5.759347   -0.130433    1.286553
     43          1           0        1.932976   -0.023251    1.440341
     44          1           0        4.955661   -1.386625   -1.177232
     45          1           0        2.804309   -1.145782   -2.556946
     46          8           0       -1.096418    0.044156   -2.939885
     47          1           0       -1.239348   -0.685336   -3.560643
     48          1           0       -1.431748    0.893071   -3.297283
     49         29           0        0.053446   -0.111718   -1.195456
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1934032      0.1696029      0.1196795
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2218.8112264352 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13189 LenP2D=   51886.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.60D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001137   -0.000826    0.000153 Ang=  -0.16 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.58504303     A.U. after   18 cycles
            NFock= 18  Conv=0.85D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13189 LenP2D=   51886.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000740005   -0.000726067   -0.000045376
      3        6          -0.001030937   -0.002628549    0.001472293
      4        6          -0.001221895    0.001697235    0.002427966
      5        7          -0.002469669    0.004830509   -0.003663164
      6        6          -0.000356071    0.000694224    0.000039025
      7        7           0.007096324   -0.003623890   -0.001499899
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000439897    0.000331974    0.000217570
     10        6          -0.001361415    0.001335777    0.000977573
     11        6          -0.000548647    0.000206284    0.003134770
     12        7          -0.002123530   -0.005049183   -0.001740598
     13        6           0.002097410    0.000535544   -0.001190459
     14        7           0.003263063    0.003318480   -0.001596268
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000074139    0.000005191    0.000047315
     17        6           0.000679453   -0.000397397   -0.001334948
     18        6          -0.002176013    0.001169878    0.004750207
     19        7          -0.003538000    0.000375920    0.000562294
     20        6           0.000628719   -0.000936496   -0.003166532
     21        7           0.001623144    0.000622451   -0.001121719
     22        1           0.000603863    0.000017055   -0.000671163
     23        1          -0.000218084    0.000937423    0.000217558
     24        1          -0.000371183    0.000026939   -0.000083740
     25        1          -0.000534200   -0.000449081   -0.000154561
     26        1           0.000095383    0.000684828   -0.000079095
     27        1          -0.000016597   -0.001990029    0.000720062
     28        1           0.000064103   -0.000862102    0.000540093
     29        1           0.000171638    0.000101914    0.000058474
     30        1          -0.000038863   -0.000115852    0.000391485
     31        1           0.000374023   -0.000276373   -0.000759797
     32        1          -0.000243222   -0.000048326   -0.000046588
     33        1          -0.000416470    0.000446877   -0.000105966
     34        1           0.000261747   -0.000417937   -0.000099422
     35        1          -0.000807830    0.000895479   -0.000172776
     36        1           0.000349714    0.000691585    0.000259365
     37        1           0.000193317    0.000043354    0.000526812
     38        1           0.000210151    0.000211096    0.000029940
     39        1           0.000189526   -0.000181886    0.000135813
     40        1          -0.000469636    0.000050499   -0.000067515
     41        1          -0.000136720    0.000413154   -0.000218395
     42        1          -0.000234372   -0.000314475    0.000138114
     43        1           0.000543335    0.000018005    0.000133685
     44        1           0.000287980   -0.000211295   -0.000789462
     45        1           0.000690173   -0.000189521   -0.000308062
     46        8           0.001367467    0.009593454    0.006562898
     47        1          -0.002209943   -0.007808864   -0.004000371
     48        1           0.003190074   -0.001345674    0.000681075
     49       29          -0.003542123   -0.001242557   -0.002825945
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009593454 RMS     0.001911755

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.008874352 RMS     0.001027383
 Search for a local minimum.
 Step number   7 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    6    7
 DE= -7.81D-04 DEPred=-7.33D-04 R= 1.07D+00
 TightC=F SS=  1.41D+00  RLast= 3.47D-01 DXNew= 1.7257D+00 1.0399D+00
 Trust test= 1.07D+00 RLast= 3.47D-01 DXMaxT set to 1.04D+00
 ITU=  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00427   0.00718
     Eigenvalues ---    0.00754   0.01128   0.01372   0.01402   0.01468
     Eigenvalues ---    0.01566   0.01812   0.01823   0.01834   0.01845
     Eigenvalues ---    0.01875   0.01911   0.01912   0.01956   0.01972
     Eigenvalues ---    0.02019   0.02066   0.02126   0.02140   0.02237
     Eigenvalues ---    0.02262   0.02278   0.02287   0.02420   0.03686
     Eigenvalues ---    0.03814   0.03990   0.04077   0.04442   0.05307
     Eigenvalues ---    0.05317   0.05355   0.05377   0.05389   0.05404
     Eigenvalues ---    0.05539   0.05544   0.05559   0.05795   0.07809
     Eigenvalues ---    0.09148   0.09331   0.09393   0.09429   0.10377
     Eigenvalues ---    0.12164   0.12770   0.12815   0.12880   0.12963
     Eigenvalues ---    0.13308   0.14429   0.15445   0.15959   0.15992
     Eigenvalues ---    0.15994   0.15998   0.15998   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16037
     Eigenvalues ---    0.16150   0.17123   0.18027   0.21786   0.22022
     Eigenvalues ---    0.22590   0.22656   0.22775   0.23121   0.23379
     Eigenvalues ---    0.23513   0.23550   0.24540   0.24754   0.25039
     Eigenvalues ---    0.27162   0.27279   0.27988   0.29726   0.31737
     Eigenvalues ---    0.31879   0.32002   0.33689   0.33706   0.33782
     Eigenvalues ---    0.33804   0.33914   0.33944   0.34021   0.34024
     Eigenvalues ---    0.34090   0.34092   0.34139   0.34166   0.34216
     Eigenvalues ---    0.34264   0.34459   0.36135   0.36186   0.36286
     Eigenvalues ---    0.36342   0.36350   0.36372   0.39454   0.40200
     Eigenvalues ---    0.40635   0.42663   0.42865   0.43014   0.45370
     Eigenvalues ---    0.45427   0.45528   0.45541   0.45639   0.46683
     Eigenvalues ---    0.47954   0.49394   0.49529   0.49824   0.53836
     Eigenvalues ---    0.54465   0.54709   0.621891000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-8.55586678D-04 EMin= 2.29927108D-03
 Quartic linear search produced a step of  0.56533.
 Iteration  1 RMS(Cart)=  0.02813666 RMS(Int)=  0.00054211
 Iteration  2 RMS(Cart)=  0.00070323 RMS(Int)=  0.00030388
 Iteration  3 RMS(Cart)=  0.00000057 RMS(Int)=  0.00030388
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20993  -0.00060   0.00000   0.00000   0.00000  -5.20993
    Y1       -5.52921   0.00026   0.00000   0.00000   0.00000  -5.52921
    Z1        5.76084  -0.00034   0.00000   0.00000   0.00000   5.76084
    X8       -3.00085  -0.00006   0.00000   0.00000   0.00000  -3.00085
    Y8        7.49966   0.00035   0.00000   0.00000   0.00000   7.49966
    Z8        5.36565  -0.00005   0.00000   0.00000   0.00000   5.36565
   X15       10.88575  -0.00068   0.00000   0.00000   0.00000  10.88575
   Y15        0.42122  -0.00017   0.00000   0.00000   0.00000   0.42122
   Z15        4.21897  -0.00133   0.00000   0.00000   0.00000   4.21897
    R1        2.93906   0.00007   0.00006   0.00000   0.00005   2.93912
    R2        2.07156  -0.00080  -0.00006  -0.00122  -0.00135   2.07021
    R3        2.06945   0.00093  -0.00005   0.00154   0.00151   2.07096
    R4        2.07420  -0.00035   0.00012  -0.00079  -0.00063   2.07357
    R5        2.83959   0.00012   0.00028   0.00013   0.00048   2.84007
    R6        2.06923   0.00045   0.00014   0.00072   0.00087   2.07010
    R7        2.07665  -0.00068  -0.00005  -0.00125  -0.00130   2.07534
    R8        2.61682  -0.00099  -0.00089  -0.00019  -0.00106   2.61576
    R9        2.65756  -0.00186   0.00059  -0.00327  -0.00265   2.65491
   R10        2.65189   0.00376  -0.00033   0.00564   0.00535   2.65724
   R11        2.03965  -0.00142  -0.00005  -0.00205  -0.00210   2.03756
   R12        2.58010   0.00000   0.00109  -0.00080   0.00031   2.58041
   R13        1.91552   0.00100  -0.00031   0.00156   0.00125   1.91676
   R14        2.54925  -0.00271  -0.00100  -0.00225  -0.00326   2.54599
   R15        2.03535   0.00016   0.00015   0.00010   0.00025   2.03560
   R16        3.71390   0.00068  -0.00864   0.00720  -0.00139   3.71251
   R17        2.93875  -0.00018  -0.00004  -0.00052  -0.00058   2.93818
   R18        2.07148   0.00019   0.00015   0.00024   0.00041   2.07190
   R19        2.07155  -0.00079  -0.00012  -0.00120  -0.00138   2.07018
   R20        2.07329  -0.00025   0.00004  -0.00061  -0.00053   2.07276
   R21        2.84255  -0.00014   0.00047  -0.00041   0.00011   2.84266
   R22        2.07028   0.00033   0.00019   0.00057   0.00076   2.07105
   R23        2.07530  -0.00035  -0.00002  -0.00063  -0.00065   2.07465
   R24        2.61835  -0.00168  -0.00089  -0.00100  -0.00186   2.61649
   R25        2.65190  -0.00007   0.00052  -0.00110  -0.00057   2.65134
   R26        2.65555   0.00335   0.00058   0.00433   0.00496   2.66051
   R27        2.03815   0.00001  -0.00013  -0.00003  -0.00017   2.03798
   R28        2.58422  -0.00057   0.00077  -0.00114  -0.00036   2.58386
   R29        1.91607   0.00080  -0.00029   0.00129   0.00100   1.91707
   R30        2.54341  -0.00107  -0.00082  -0.00039  -0.00122   2.54220
   R31        2.03655  -0.00002   0.00023  -0.00026  -0.00003   2.03652
   R32        3.72090   0.00137  -0.00420   0.01046   0.00631   3.72721
   R33        2.91254   0.00130   0.00074   0.00226   0.00294   2.91548
   R34        2.07277   0.00011   0.00005   0.00010   0.00021   2.07298
   R35        2.07302   0.00007   0.00004   0.00001   0.00012   2.07314
   R36        2.06905  -0.00044  -0.00008  -0.00057  -0.00075   2.06829
   R37        2.84278   0.00092   0.00019   0.00119   0.00147   2.84425
   R38        2.07931  -0.00043  -0.00011  -0.00066  -0.00077   2.07854
   R39        2.07902  -0.00041  -0.00014  -0.00063  -0.00077   2.07825
   R40        2.61874   0.00048  -0.00064   0.00122   0.00077   2.61951
   R41        2.65381   0.00149   0.00111   0.00051   0.00158   2.65538
   R42        2.65371   0.00209  -0.00045   0.00251   0.00220   2.65591
   R43        2.03611  -0.00009   0.00006  -0.00032  -0.00026   2.03585
   R44        2.58252  -0.00194   0.00052  -0.00177  -0.00133   2.58119
   R45        1.91681   0.00071  -0.00034   0.00110   0.00075   1.91757
   R46        2.54648   0.00108  -0.00063   0.00090   0.00026   2.54675
   R47        2.03800   0.00015   0.00001   0.00010   0.00011   2.03810
   R48        3.75381  -0.00116   0.00621  -0.00507   0.00127   3.75508
   R49        1.83014   0.00887  -0.00017   0.01140   0.01122   1.84136
   R50        1.85235  -0.00287   0.00163  -0.00282  -0.00118   1.85117
   R51        3.95920  -0.00395   0.00361  -0.02119  -0.01758   3.94162
    A1        1.92210  -0.00075   0.00027  -0.00338  -0.00307   1.91902
    A2        1.93380   0.00058  -0.00037   0.00260   0.00222   1.93602
    A3        1.94874   0.00020  -0.00028   0.00066   0.00035   1.94909
    A4        1.88582   0.00005   0.00027  -0.00017   0.00013   1.88595
    A5        1.88070   0.00013   0.00013  -0.00018  -0.00004   1.88066
    A6        1.89068  -0.00021   0.00001   0.00043   0.00039   1.89107
    A7        1.95616  -0.00100  -0.00097  -0.00201  -0.00281   1.95335
    A8        1.90621   0.00018  -0.00046   0.00141   0.00089   1.90710
    A9        1.91898   0.00042   0.00061  -0.00007   0.00049   1.91947
   A10        1.89344   0.00060  -0.00019   0.00304   0.00281   1.89625
   A11        1.92694   0.00010   0.00078  -0.00146  -0.00073   1.92621
   A12        1.85927  -0.00025   0.00026  -0.00077  -0.00049   1.85879
   A13        2.28839   0.00063  -0.00094   0.00089  -0.00008   2.28832
   A14        2.15621   0.00161   0.00179   0.00290   0.00473   2.16094
   A15        1.83459  -0.00225  -0.00113  -0.00375  -0.00490   1.82969
   A16        1.90509   0.00100   0.00054   0.00226   0.00276   1.90785
   A17        2.25099  -0.00193   0.00368  -0.00739  -0.00386   2.24713
   A18        2.12661   0.00095  -0.00395   0.00568   0.00158   2.12819
   A19        1.90589   0.00301   0.00125   0.00490   0.00616   1.91205
   A20        2.18582  -0.00169  -0.00110  -0.00284  -0.00395   2.18187
   A21        2.19141  -0.00132  -0.00016  -0.00207  -0.00223   2.18917
   A22        1.90583  -0.00091  -0.00176  -0.00068  -0.00245   1.90338
   A23        2.17696   0.00051   0.00153  -0.00027   0.00126   2.17822
   A24        2.20040   0.00040   0.00023   0.00095   0.00119   2.20158
   A25        1.87277  -0.00084   0.00124  -0.00248  -0.00125   1.87153
   A26        2.10884  -0.00089  -0.00894  -0.00471  -0.01365   2.09519
   A27        2.25468   0.00165   0.00727   0.00544   0.01272   2.26740
   A28        1.93448   0.00064  -0.00009   0.00268   0.00258   1.93706
   A29        1.92139  -0.00074   0.00024  -0.00329  -0.00302   1.91837
   A30        1.94743   0.00008  -0.00056   0.00058  -0.00001   1.94743
   A31        1.88591   0.00001   0.00012  -0.00042  -0.00027   1.88565
   A32        1.89116  -0.00022  -0.00013   0.00013  -0.00005   1.89111
   A33        1.88152   0.00022   0.00046   0.00027   0.00074   1.88226
   A34        1.95911  -0.00047   0.00019  -0.00120  -0.00085   1.95826
   A35        1.90400  -0.00008  -0.00039   0.00059   0.00015   1.90414
   A36        1.91782   0.00048  -0.00004   0.00106   0.00098   1.91880
   A37        1.89475   0.00047   0.00015   0.00268   0.00279   1.89753
   A38        1.92681  -0.00024  -0.00004  -0.00239  -0.00247   1.92434
   A39        1.85831  -0.00015   0.00012  -0.00066  -0.00053   1.85778
   A40        2.27997   0.00037  -0.00109   0.00149   0.00039   2.28035
   A41        2.16836   0.00120   0.00198   0.00148   0.00347   2.17183
   A42        1.83177  -0.00157  -0.00078  -0.00270  -0.00348   1.82829
   A43        1.90938   0.00011  -0.00010   0.00059   0.00046   1.90984
   A44        2.23717  -0.00102   0.00263  -0.00370  -0.00121   2.23596
   A45        2.13483   0.00095  -0.00210   0.00416   0.00192   2.13675
   A46        1.90638   0.00300   0.00143   0.00487   0.00631   1.91270
   A47        2.18582  -0.00150  -0.00057  -0.00258  -0.00316   2.18265
   A48        2.19069  -0.00150  -0.00088  -0.00221  -0.00310   2.18759
   A49        1.90964  -0.00206  -0.00192  -0.00281  -0.00474   1.90490
   A50        2.17546   0.00080   0.00132   0.00000   0.00131   2.17677
   A51        2.19793   0.00126   0.00061   0.00292   0.00353   2.20146
   A52        1.86738   0.00053   0.00144   0.00015   0.00159   1.86896
   A53        2.06290  -0.00106  -0.01005  -0.00211  -0.01217   2.05073
   A54        2.33442   0.00051   0.00830   0.00113   0.00943   2.34385
   A55        1.94660   0.00000  -0.00040   0.00039  -0.00002   1.94659
   A56        1.94620   0.00002  -0.00056   0.00054  -0.00004   1.94616
   A57        1.91723   0.00020   0.00137  -0.00098   0.00047   1.91770
   A58        1.89541   0.00014  -0.00039   0.00181   0.00132   1.89673
   A59        1.87816  -0.00019  -0.00002  -0.00101  -0.00100   1.87716
   A60        1.87767  -0.00019   0.00002  -0.00084  -0.00080   1.87687
   A61        1.96486   0.00183  -0.00116   0.00474   0.00386   1.96872
   A62        1.90930  -0.00040  -0.00030  -0.00005  -0.00043   1.90887
   A63        1.91202  -0.00045   0.00021  -0.00095  -0.00084   1.91117
   A64        1.90795  -0.00065   0.00041  -0.00137  -0.00104   1.90691
   A65        1.90856  -0.00059   0.00086  -0.00128  -0.00050   1.90806
   A66        1.85808   0.00016   0.00005  -0.00144  -0.00135   1.85673
   A67        2.30528  -0.00033  -0.00159  -0.00092  -0.00221   2.30307
   A68        2.14988   0.00005   0.00163   0.00019   0.00155   2.15143
   A69        1.82802   0.00028  -0.00005   0.00072   0.00066   1.82868
   A70        1.91321  -0.00236  -0.00060  -0.00400  -0.00466   1.90855
   A71        2.24278   0.00062   0.00021   0.00004   0.00029   2.24307
   A72        2.12719   0.00174   0.00039   0.00395   0.00437   2.13156
   A73        1.90893   0.00178   0.00032   0.00281   0.00318   1.91210
   A74        2.18392  -0.00041   0.00010   0.00001   0.00009   2.18400
   A75        2.19034  -0.00137  -0.00042  -0.00282  -0.00326   2.18708
   A76        1.90898  -0.00199  -0.00138  -0.00359  -0.00489   1.90409
   A77        2.17278   0.00022   0.00127  -0.00132  -0.00009   2.17269
   A78        2.20142   0.00177   0.00011   0.00491   0.00498   2.20640
   A79        1.86563   0.00229   0.00170   0.00406   0.00572   1.87135
   A80        2.21603  -0.00227  -0.00513  -0.00641  -0.01112   2.20492
   A81        2.20138  -0.00001   0.00342   0.00239   0.00542   2.20681
   A82        1.94782   0.00130  -0.00917   0.00711  -0.00482   1.94300
   A83        2.16354  -0.00008   0.01227  -0.00062   0.00897   2.17252
   A84        2.16008  -0.00125  -0.00966  -0.00623  -0.01856   2.14151
   A85        2.35155   0.00121   0.01997   0.01005   0.02970   2.38125
   A86        1.77256  -0.00083   0.00364  -0.00421  -0.00132   1.77125
   A87        1.62962   0.00013  -0.00948  -0.00058  -0.00962   1.62000
   A88        1.79526  -0.00044   0.00638  -0.00582  -0.00007   1.79519
   A89        1.62097  -0.00043  -0.00767  -0.00240  -0.00956   1.61140
   A90        2.41766   0.00115  -0.01089   0.00952  -0.00160   2.41606
    D1        3.12939   0.00022   0.00068   0.00404   0.00472   3.13412
    D2        1.03065  -0.00001   0.00185   0.00056   0.00240   1.03305
    D3       -1.00361  -0.00005   0.00145   0.00071   0.00219  -1.00142
    D4        1.04397   0.00028   0.00041   0.00477   0.00513   1.04910
    D5       -1.05477   0.00005   0.00158   0.00129   0.00281  -1.05197
    D6       -3.08903   0.00001   0.00118   0.00144   0.00260  -3.08643
    D7       -1.06518   0.00001   0.00084   0.00198   0.00286  -1.06232
    D8        3.11926  -0.00022   0.00201  -0.00150   0.00053   3.11979
    D9        1.08500  -0.00026   0.00161  -0.00135   0.00032   1.08533
   D10       -1.56068   0.00027   0.01790   0.01876   0.03666  -1.52402
   D11        1.47010   0.00006   0.01375   0.01919   0.03298   1.50308
   D12        0.54548   0.00027   0.01659   0.02130   0.03788   0.58337
   D13       -2.70692   0.00006   0.01244   0.02172   0.03420  -2.67272
   D14        2.57681   0.00036   0.01723   0.02133   0.03853   2.61534
   D15       -0.67559   0.00016   0.01308   0.02175   0.03484  -0.64075
   D16        3.01571   0.00029   0.00004   0.00629   0.00640   3.02211
   D17       -0.09191  -0.00039  -0.00774  -0.01261  -0.02035  -0.11226
   D18       -0.03027   0.00031   0.00348   0.00564   0.00913  -0.02113
   D19       -3.13788  -0.00037  -0.00430  -0.01326  -0.01762   3.12769
   D20       -3.03840  -0.00004   0.00120  -0.00254  -0.00139  -3.03979
   D21        0.11526  -0.00003   0.00206  -0.00132   0.00071   0.11597
   D22        0.01678  -0.00010  -0.00207  -0.00206  -0.00414   0.01264
   D23       -3.11274  -0.00009  -0.00121  -0.00084  -0.00205  -3.11479
   D24        0.03320  -0.00036  -0.00361  -0.00721  -0.01086   0.02233
   D25       -2.81247  -0.00042  -0.00392  -0.00300  -0.00712  -2.81959
   D26       -3.13949   0.00020   0.00375   0.00979   0.01359  -3.12590
   D27        0.29803   0.00014   0.00343   0.01400   0.01733   0.31536
   D28        0.00347  -0.00013  -0.00016  -0.00241  -0.00256   0.00091
   D29       -3.13892  -0.00009  -0.00188  -0.00126  -0.00314   3.14112
   D30        3.13294  -0.00014  -0.00104  -0.00364  -0.00468   3.12826
   D31       -0.00944  -0.00010  -0.00275  -0.00249  -0.00526  -0.01471
   D32       -0.02220   0.00033   0.00231   0.00589   0.00819  -0.01401
   D33        2.79041  -0.00024  -0.00116  -0.00130  -0.00248   2.78793
   D34        3.12020   0.00030   0.00406   0.00473   0.00878   3.12898
   D35       -0.35037  -0.00028   0.00059  -0.00246  -0.00189  -0.35226
   D36        0.83366  -0.00008  -0.04436   0.00183  -0.04282   0.79084
   D37        2.95421  -0.00083  -0.01412  -0.00463  -0.01846   2.93575
   D38       -0.86656   0.00017  -0.02849   0.00393  -0.02437  -0.89093
   D39       -1.94051   0.00047  -0.04266   0.00915  -0.03382  -1.97432
   D40        0.18004  -0.00029  -0.01241   0.00269  -0.00945   0.17059
   D41        2.64246   0.00072  -0.02678   0.01125  -0.01537   2.62709
   D42       -1.04319  -0.00027  -0.00043  -0.00389  -0.00428  -1.04747
   D43        1.05759  -0.00003  -0.00038  -0.00090  -0.00122   1.05637
   D44        3.08874   0.00001  -0.00048  -0.00075  -0.00122   3.08753
   D45       -3.12871  -0.00021  -0.00068  -0.00295  -0.00363  -3.13235
   D46       -1.02792   0.00003  -0.00063   0.00004  -0.00058  -1.02850
   D47        1.00323   0.00007  -0.00073   0.00019  -0.00057   1.00265
   D48        1.06615  -0.00005  -0.00105  -0.00149  -0.00256   1.06359
   D49       -3.11625   0.00019  -0.00100   0.00151   0.00049  -3.11576
   D50       -1.08510   0.00023  -0.00110   0.00165   0.00050  -1.08460
   D51        1.41449  -0.00039  -0.02594  -0.03029  -0.05622   1.35827
   D52       -1.62954  -0.00034  -0.02761  -0.03447  -0.06213  -1.69167
   D53       -0.69165  -0.00031  -0.02567  -0.03208  -0.05775  -0.74940
   D54        2.54751  -0.00026  -0.02735  -0.03626  -0.06365   2.48385
   D55       -2.72251  -0.00027  -0.02588  -0.03150  -0.05735  -2.77986
   D56        0.51665  -0.00022  -0.02756  -0.03569  -0.06326   0.45339
   D57       -3.03988  -0.00033  -0.00416  -0.00748  -0.01169  -3.05157
   D58        0.03774   0.00032   0.00276   0.01140   0.01419   0.05193
   D59        0.01827  -0.00027  -0.00260  -0.00376  -0.00638   0.01188
   D60        3.09589   0.00037   0.00433   0.01512   0.01949   3.11538
   D61        3.05534   0.00013   0.00281   0.00475   0.00763   3.06297
   D62       -0.11126   0.00020   0.00172   0.00812   0.00988  -0.10138
   D63       -0.00966   0.00012   0.00156   0.00132   0.00291  -0.00675
   D64        3.10692   0.00019   0.00047   0.00469   0.00516   3.11208
   D65       -0.02046   0.00027   0.00268   0.00483   0.00755  -0.01290
   D66        2.94370   0.00023   0.00232   0.00104   0.00352   2.94722
   D67       -3.10255  -0.00024  -0.00400  -0.01240  -0.01644  -3.11899
   D68       -0.13840  -0.00028  -0.00436  -0.01620  -0.02047  -0.15887
   D69       -0.00285   0.00005   0.00008   0.00169   0.00175  -0.00110
   D70        3.12103   0.00022   0.00103   0.00806   0.00907   3.13009
   D71       -3.11935  -0.00002   0.00117  -0.00169  -0.00050  -3.11985
   D72        0.00453   0.00015   0.00212   0.00468   0.00681   0.01134
   D73        0.01409  -0.00022  -0.00168  -0.00397  -0.00565   0.00844
   D74       -2.91044   0.00007   0.00166   0.00118   0.00284  -2.90760
   D75       -3.10951  -0.00038  -0.00265  -0.01041  -0.01307  -3.12257
   D76        0.24915  -0.00009   0.00069  -0.00526  -0.00457   0.24458
   D77       -0.50888  -0.00033   0.04924  -0.00172   0.04782  -0.46106
   D78       -2.62134   0.00055   0.01968   0.00409   0.02343  -2.59792
   D79        1.19492  -0.00036   0.03250  -0.00312   0.02921   1.22413
   D80        2.39684  -0.00047   0.04700  -0.00705   0.04029   2.43712
   D81        0.28438   0.00042   0.01744  -0.00124   0.01589   0.30027
   D82       -2.18255  -0.00049   0.03026  -0.00845   0.02168  -2.16087
   D83       -1.06494  -0.00011  -0.00022  -0.00036  -0.00050  -1.06544
   D84        3.09332  -0.00023   0.00025  -0.00176  -0.00147   3.09185
   D85        1.06269   0.00006   0.00024   0.00054   0.00088   1.06357
   D86        1.05742   0.00008  -0.00141   0.00263   0.00116   1.05859
   D87       -1.06750  -0.00004  -0.00094   0.00123   0.00019  -1.06731
   D88       -3.09813   0.00025  -0.00095   0.00353   0.00255  -3.09558
   D89        3.13741  -0.00001  -0.00084   0.00129   0.00045   3.13785
   D90        1.01248  -0.00013  -0.00037  -0.00011  -0.00052   1.01196
   D91       -1.01815   0.00016  -0.00038   0.00219   0.00183  -1.01632
   D92       -0.01664   0.00006   0.00286   0.00581   0.00866  -0.00798
   D93        3.12854   0.00009   0.00480   0.00518   0.00996   3.13850
   D94        2.10906   0.00031   0.00199   0.00795   0.00997   2.11902
   D95       -1.02895   0.00035   0.00393   0.00732   0.01127  -1.01768
   D96       -2.14623  -0.00019   0.00277   0.00473   0.00748  -2.13874
   D97        0.99895  -0.00016   0.00471   0.00410   0.00879   1.00774
   D98       -3.13547   0.00000   0.00170  -0.00214  -0.00045  -3.13592
   D99        0.00675   0.00002   0.00065   0.00036   0.00101   0.00777
   D100       0.00302  -0.00003   0.00003  -0.00160  -0.00158   0.00145
   D101      -3.13794  -0.00001  -0.00102   0.00091  -0.00011  -3.13805
   D102       3.13640  -0.00003  -0.00176   0.00173  -0.00003   3.13637
   D103      -0.00574  -0.00001  -0.00101   0.00060  -0.00042  -0.00616
   D104      -0.00244  -0.00001  -0.00027   0.00125   0.00098  -0.00146
   D105       3.13860   0.00001   0.00047   0.00012   0.00059   3.13919
   D106      -0.00254   0.00005   0.00023   0.00137   0.00161  -0.00093
   D107      -3.12727  -0.00007   0.00090  -0.00099  -0.00006  -3.12734
   D108       3.13847   0.00003   0.00120  -0.00094   0.00025   3.13873
   D109       0.01374  -0.00009   0.00187  -0.00329  -0.00142   0.01232
   D110       0.00095   0.00004   0.00043  -0.00044  -0.00001   0.00093
   D111       3.14103   0.00004   0.00063   0.00013   0.00076  -3.14139
   D112      -3.14009   0.00001  -0.00032   0.00069   0.00037  -3.13971
   D113       0.00000   0.00002  -0.00012   0.00127   0.00115   0.00114
   D114       0.00095  -0.00005  -0.00040  -0.00055  -0.00096  -0.00001
   D115       3.12587   0.00004  -0.00116   0.00167   0.00051   3.12637
   D116      -3.13910  -0.00005  -0.00061  -0.00113  -0.00175  -3.14085
   D117      -0.01419   0.00004  -0.00137   0.00109  -0.00028  -0.01447
   D118      -1.41263  -0.00012  -0.01702   0.00005  -0.01687  -1.42949
   D119       1.05857   0.00055   0.01232   0.00586   0.01806   1.07663
   D120       2.97194   0.00003   0.00071   0.00061   0.00130   2.97325
   D121       1.74894  -0.00027  -0.01619  -0.00273  -0.01880   1.73014
   D122      -2.06305   0.00039   0.01316   0.00308   0.01612  -2.04693
   D123      -0.14967  -0.00013   0.00154  -0.00217  -0.00064  -0.15031
   D124      -0.87488   0.00134  -0.00846   0.02525   0.01704  -0.85784
   D125       3.04959   0.00015  -0.02616   0.01549  -0.01056   3.03903
   D126       1.07461   0.00077  -0.02058   0.02270   0.00229   1.07690
   D127       2.44474   0.00142   0.08169   0.02254   0.10413   2.54887
   D128       0.08604   0.00023   0.06399   0.01279   0.07653   0.16256
   D129      -1.88895   0.00085   0.06957   0.01999   0.08938  -1.79957
         Item               Value     Threshold  Converged?
 Maximum Force            0.008874     0.000450     NO 
 RMS     Force            0.001039     0.000300     NO 
 Maximum Displacement     0.135595     0.001800     NO 
 RMS     Displacement     0.028005     0.001200     NO 
 Predicted change in Energy=-5.617756D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756976   -2.925931    3.048505
      2          6           0       -2.581696   -3.614304    1.664879
      3          6           0       -1.398144   -3.071692    0.914221
      4          6           0       -1.280788   -1.989241    0.059503
      5          7           0       -0.086309   -3.549090    1.072232
      6          6           0        0.773476   -2.769449    0.352853
      7          7           0        0.073506   -1.800186   -0.268223
      8          6           0       -1.587983    3.968648    2.839381
      9          6           0       -1.675003    4.313725    1.325841
     10          6           0       -0.721534    3.493913    0.500228
     11          6           0       -0.802504    2.181580    0.066285
     12          7           0        0.546169    3.929624    0.086015
     13          6           0        1.192378    2.912077   -0.559417
     14          7           0        0.396307    1.827855   -0.581683
     15          6           0        5.760491    0.222902    2.232582
     16          6           0        6.031329   -0.188220    0.770437
     17          6           0        4.775203   -0.269865   -0.054700
     18          6           0        3.443003   -0.053584    0.261480
     19          7           0        4.768173   -0.621008   -1.415268
     20          6           0        3.484710   -0.614213   -1.882573
     21          7           0        2.652234   -0.270897   -0.879898
     22          1           0       -3.631015   -3.339261    3.563628
     23          1           0       -2.909915   -1.846987    2.932326
     24          1           0       -1.883127   -3.083535    3.693168
     25          1           0       -3.482627   -3.451452    1.063368
     26          1           0       -2.486063   -4.700516    1.795627
     27          1           0       -2.056084   -1.347129   -0.326742
     28          1           0        0.176083   -4.357412    1.625935
     29          1           0        1.839297   -2.916476    0.300346
     30          1           0       -1.828803    2.913716    3.016075
     31          1           0       -2.302419    4.578700    3.402869
     32          1           0       -0.586747    4.166343    3.241305
     33          1           0       -2.695796    4.126753    0.973517
     34          1           0       -1.485210    5.384399    1.174433
     35          1           0       -1.612260    1.483112    0.205928
     36          1           0        0.915802    4.863881    0.226299
     37          1           0        2.179013    2.984929   -0.986784
     38          1           0        5.297838    1.215732    2.292530
     39          1           0        5.108731   -0.499530    2.739368
     40          1           0        6.702545    0.263628    2.788271
     41          1           0        6.540243   -1.163179    0.753911
     42          1           0        6.723712    0.530963    0.309068
     43          1           0        3.016529    0.237126    1.207122
     44          1           0        5.591351   -0.844230   -1.965025
     45          1           0        3.202881   -0.848668   -2.896873
     46          8           0       -0.803270   -0.064901   -2.466703
     47          1           0       -1.001567   -0.813974   -3.057495
     48          1           0       -1.227702    0.759684   -2.782178
     49         29           0        0.677931   -0.079332   -0.998214
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.555314   0.000000
     3  C    2.534332   1.502901   0.000000
     4  C    3.462752   2.628769   1.384202   0.000000
     5  N    3.380302   2.565627   1.404915   2.210323   0.000000
     6  C    4.444673   3.700321   2.263276   2.216930   1.365495
     7  N    4.503290   3.752067   2.276106   1.406150   2.209304
     8  C    6.996106   7.737447   7.301279   6.581681   7.867288
     9  C    7.520031   7.986908   7.402059   6.440994   8.025717
    10  C    7.200773   7.439312   6.613347   5.529193   7.094687
    11  C    6.228986   6.270032   5.354498   4.198160   5.862204
    12  N    8.166134   8.317884   7.313324   6.194468   7.569928
    13  C    7.918134   7.860330   6.684902   5.524720   6.785573
    14  N    6.761653   6.597928   5.428016   4.218292   5.646228
    15  C    9.117463   9.199920   7.989899   7.693858   7.054034
    16  C    9.482561   9.312480   7.970706   7.564136   6.986559
    17  C    8.568447   8.262335   6.848303   6.296373   5.971397
    18  C    7.379541   7.137595   5.742103   5.108988   5.033083
    19  N    9.047972   8.512796   7.032484   6.374711   6.190905
    20  C    8.283611   7.641089   6.140319   5.326568   5.486032
    21  N    7.193129   6.711802   5.241076   4.393613   4.696485
    22  H    1.095508   2.186771   3.475150   4.430013   4.337744
    23  H    1.095905   2.199446   2.803231   3.305662   3.785480
    24  H    1.097289   2.209903   2.820975   3.842371   3.211636
    25  H    2.177960   1.095450   2.124036   2.827348   3.397733
    26  H    2.189120   1.098224   2.147908   3.437706   2.758243
    27  H    3.791590   3.063153   2.224184   1.078229   3.268910
    28  H    3.560292   2.856409   2.153556   3.191303   1.014308
    29  H    5.355203   4.679113   3.298781   3.263847   2.168863
    30  H    5.913039   6.708773   6.358331   5.751576   6.970127
    31  H    7.526731   8.379972   8.095652   7.440408   8.740937
    32  H    7.419394   8.185561   7.646099   6.963961   8.030144
    33  H    7.351848   7.772707   7.314714   6.343741   8.107881
    34  H    8.613427   9.078518   8.460542   7.460256   9.042931
    35  H    5.369383   5.389990   4.614517   3.491210   5.329358
    36  H    9.062853   9.283406   8.294631   7.198479   8.514570
    37  H    8.694010   8.558362   7.286463   6.148765   7.215583
    38  H    9.088724   9.263382   8.069567   7.650920   7.292577
    39  H    8.237253   8.366542   7.230948   7.087092   6.250408
    40  H    9.986167  10.124105   8.958659   8.732422   7.973088
    41  H    9.737081   9.489344   8.166156   7.895132   7.050183
    42  H   10.456485  10.276774   8.905610   8.395578   7.975314
    43  H    6.835860   6.810520   5.524799   4.973999   4.897063
    44  H    9.958088   9.362062   7.880652   7.255071   6.984054
    45  H    8.670781   7.868905   6.374614   5.490388   5.819351
    46  O    6.513062   5.729837   4.563477   3.211359   5.017735
    47  H    6.695152   5.713096   4.585749   3.342887   5.037182
    48  H    7.065360   6.382898   5.326525   3.954056   5.892774
    49  Cu   6.023092   5.496659   4.113601   2.933103   4.112180
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347280   0.000000
     8  C    7.560507   6.759970   0.000000
     9  C    7.557322   6.555779   1.554817   0.000000
    10  C    6.441000   5.408335   2.539241   1.504272   0.000000
    11  C    5.203703   4.090690   3.391261   2.625601   1.384587
    12  N    6.708237   5.760175   3.483842   2.572607   1.403028
    13  C    5.769528   4.852019   4.516479   3.706844   2.263723
    14  N    4.706466   3.655837   4.497119   3.756132   2.279440
    15  C    6.112108   6.533659   8.270362   8.534845   7.464396
    16  C    5.872149   6.258825   8.922667   8.942233   7.696250
    17  C    4.735804   4.949083   8.175012   8.032455   6.684914
    18  C    3.809284   3.832064   6.937920   6.811772   5.475865
    19  N    4.868229   4.974542   8.920073   8.566200   7.123102
    20  C    4.122252   3.955878   8.308530   7.823115   6.344046
    21  N    3.360382   3.059854   7.055935   6.678999   5.240310
    22  H    5.480265   5.547550   7.622601   8.209865   8.033789
    23  H    4.590424   4.375672   5.964709   6.485382   6.263332
    24  H    4.279474   4.600872   7.109807   7.769622   7.403175
    25  H    4.368566   4.140760   7.861410   7.977115   7.495255
    26  H    4.054036   4.384379   8.777834   9.062839   8.481761
    27  H    3.239021   2.178036   6.204912   5.909443   5.089262
    28  H    2.121142   3.183985   8.596956   8.871595   7.982245
    29  H    1.077194   2.165038   8.099252   8.104181   6.905859
    30  H    6.794334   6.051964   1.096401   2.200130   2.809299
    31  H    8.529890   7.733830   1.095491   2.185843   3.478691
    32  H    7.635350   6.953573   1.096859   2.207946   2.825568
    33  H    7.744591   6.658796   2.175706   1.095951   2.126547
    34  H    8.500700   7.491937   2.187914   1.097856   2.147486
    35  H    4.878279   3.721112   3.621264   3.044752   2.218857
    36  H    7.635705   6.735265   3.728079   2.867740   2.152375
    37  H    6.073141   5.277008   5.458709   4.686936   3.299006
    38  H    6.333551   6.553385   7.435867   7.691070   6.680964
    39  H    5.444486   6.007562   8.051124   8.437093   7.413051
    40  H    7.091168   7.585884   9.080894   9.419411   8.413490
    41  H    5.999712   6.577934   9.836305   9.890089   8.630542
    42  H    6.804406   7.070556   9.343684   9.267229   8.015441
    43  H    3.847149   3.871520   6.147362   6.216368   5.007941
    44  H    5.682512   5.851461   9.888829   9.499168   8.046705
    45  H    4.489112   4.196209   8.891767   8.262891   6.767520
    46  O    4.213147   2.934837   6.711171   5.857958   4.634060
    47  H    4.313367   3.147767   7.615149   6.779413   5.594077
    48  H    5.127175   3.816549   6.482992   5.450423   4.301907
    49  Cu   3.011850   1.964574   6.020601   5.498771   4.119697
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207932   0.000000
    13  C    2.214653   1.367322   0.000000
    14  N    1.407882   2.210364   1.345274   0.000000
    15  C    7.183465   6.748088   5.991208   6.266612   0.000000
    16  C    7.267259   6.892898   5.898796   6.135654   1.542804
    17  C    6.093852   5.961562   4.818311   4.883939   2.538754
    18  C    4.801915   4.928324   3.812391   3.678735   3.054904
    19  N    6.409520   6.386503   5.099165   5.079863   3.873459
    20  C    5.476743   5.758195   4.409110   4.146594   4.776446
    21  N    4.341096   4.797173   3.516420   3.095625   4.426356
    22  H    7.121206   9.076307   8.907517   7.752550  10.132180
    23  H    5.374451   7.308572   7.188169   6.064968   8.941478
    24  H    6.484094   8.252117   7.968098   6.898691   8.455219
    25  H    6.317300   8.465618   8.061241   6.754510  10.015146
    26  H    7.293026   9.305724   8.776601   7.521920   9.614397
    27  H    3.765331   5.897983   5.361668   4.019918   8.373409
    28  H    6.793273   8.437018   7.658596   6.571119   7.247959
    29  H    5.746657   6.970452   5.927034   5.036752   5.381914
    30  H    3.207893   3.906125   4.680992   4.367387   8.090224
    31  H    4.373640   4.420099   5.539942   5.543187   9.238672
    32  H    3.750545   3.360862   4.379950   4.588045   7.540270
    33  H    2.862049   3.367025   4.352382   4.155080   9.398622
    34  H    3.457186   2.725349   4.035851   4.390109   8.958846
    35  H    1.078454   3.264754   3.239397   2.184840   7.749382
    36  H    3.189501   1.014468   2.122117   3.184362   7.002490
    37  H    3.262479   2.170144   1.077682   2.163554   5.551585
    38  H    6.565303   5.900192   5.278824   5.714962   1.096975
    39  H    7.019718   6.890186   6.152957   6.217158   1.097056
    40  H    8.210573   7.657851   6.970167   7.319291   1.094493
    41  H    8.097912   7.893773   6.850708   6.962618   2.171567
    42  H    7.708917   7.054267   6.084375   6.520078   2.173155
    43  H    4.434797   4.581932   3.688299   3.549057   2.929351
    44  H    7.359560   7.242258   5.952859   6.003511   4.334430
    45  H    5.831451   6.227986   4.863026   4.516718   5.831032
    46  O    3.385662   4.928852   4.059895   2.928278   8.077690
    47  H    4.332547   5.897360   4.993721   3.881103   8.647859
    48  H    3.211903   4.628354   3.928136   2.936082   8.618051
    49  Cu   2.904577   4.155074   3.066876   1.972352   6.030075
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505114   0.000000
    18  C    2.641324   1.386183   0.000000
    19  N    2.561283   1.405168   2.211228   0.000000
    20  C    3.702053   2.263861   2.216530   1.365906   0.000000
    21  N    3.761479   2.277707   1.405448   2.210520   1.347680
    22  H   10.540013   9.652875   8.470041  10.135318   9.365924
    23  H    9.347251   8.394681   7.121045   8.908290   8.099025
    24  H    8.919855   8.142273   7.023158   8.740707   8.124045
    25  H   10.062298   8.919883   7.755828   9.068117   8.079125
    26  H    9.693182   8.705191   7.687744   8.920547   8.116474
    27  H    8.243368   6.921054   5.679720   6.948570   5.801567
    28  H    7.238642   6.378438   5.572920   6.655593   6.104766
    29  H    5.023694   3.968646   3.281697   4.097660   3.573924
    30  H    8.743373   7.948442   6.647149   8.697768   8.042167
    31  H    9.955128   9.249653   8.020988  10.012226   9.401761
    32  H    8.298574   7.700265   6.551795   8.560232   8.104604
    33  H    9.737708   8.729450   7.461037   9.162880   8.296546
    34  H    9.365664   8.524919   7.395433   9.048551   8.368318
    35  H    7.844519   6.628766   5.283957   6.911261   5.894040
    36  H    7.210300   6.428785   5.528963   6.900689   6.407507
    37  H    5.291223   4.266458   3.519715   4.459836   3.932062
    38  H    2.196784   2.826594   3.029313   4.171561   4.905875
    39  H    2.196541   2.823261   3.018849   4.170340   4.900300
    40  H    2.174018   3.475880   4.136413   4.711063   5.739499
    41  H    1.099915   2.137108   3.326648   2.852984   4.072922
    42  H    1.099764   2.137836   3.332719   2.850352   4.075028
    43  H    3.075814   2.223098   1.077326   3.268268   3.238855
    44  H    2.847223   2.155304   3.193406   1.014733   2.120765
    45  H    4.678190   3.299266   3.265733   2.167284   1.078518
    46  O    7.563466   6.081047   5.047172   5.696995   4.362307
    47  H    8.031579   6.533292   5.598928   6.002004   4.641878
    48  H    8.137145   6.673378   5.633893   6.302799   4.990362
    49  Cu   5.639047   4.208819   3.038604   4.146979   2.991020
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.284865   0.000000
    23  H    6.924926   1.773531   0.000000
    24  H    7.028041   1.771240   1.778265   0.000000
    25  H    7.178351   2.507171   2.528895   3.099937   0.000000
    26  H    7.292602   2.507939   3.100704   2.564921   1.757698
    27  H    4.861328   4.645856   3.405937   4.382317   2.897517
    28  H    5.395380   4.391502   4.187156   3.183797   3.810958
    29  H    3.008808   6.383735   5.534089   5.039404   5.402895
    30  H    6.737956   6.530506   4.882633   6.035597   6.860288
    31  H    8.149188   8.030263   6.471469   7.679188   8.446863
    32  H    6.867634   8.105896   6.453891   7.378720   8.435657
    33  H    7.167698   7.957681   6.290338   7.748884   7.619473
    34  H    7.302129   9.295966   7.577131   8.843545   9.059485
    35  H    4.737243   6.213276   4.495187   5.752259   5.346343
    36  H    5.532161   9.955041   8.185012   9.111235   9.444131
    37  H    3.291773   9.718954   8.037663   8.673477   8.813869
    38  H    4.390169  10.103864   8.783894   8.485973  10.019481
    39  H    4.380153   9.226410   8.133361   7.514845   9.237654
    40  H    5.490555  10.971073   9.842501   9.259379  10.977924
    41  H    4.310698  10.774244   9.722066   9.125797  10.285420
    42  H    4.316660  11.523505  10.263669   9.929472  10.981710
    43  H    2.178635   7.907813   6.514798   6.419801   7.474309
    44  H    3.185062  11.038262   9.862104   9.638333   9.914930
    45  H    2.169152   9.728477   8.505438   8.619208   8.194755
    46  O    3.808004   7.421757   6.063275   6.944225   5.577552
    47  H    4.288021   7.558461   6.370782   7.176316   5.485750
    48  H    4.442372   7.927580   6.502317   7.558441   6.132420
    49  Cu   1.987100   7.071389   5.607707   6.131339   5.738601
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.991808   0.000000
    28  H    2.689524   4.225793   0.000000
    29  H    4.911965   4.246185   2.569000   0.000000
    30  H    7.739380   5.420413   7.669509   7.404139   0.000000
    31  H    9.419172   7.006149   9.442170   9.108080   1.773723
    32  H    9.182514   6.729656   8.708945   8.043709   1.778343
    33  H    8.867950   5.662445   8.980780   8.404006   2.528869
    34  H   10.153477   6.920469   9.892757   8.984482   3.100642
    35  H    6.444216   2.913928   6.271069   5.592722   3.160767
    36  H   10.271959   6.907575   9.356196   7.835322   4.372510
    37  H    9.411207   6.094131   8.046615   6.049686   5.664851
    38  H    9.789689   8.216386   7.598464   5.745037   7.361771
    39  H    8.730397   7.839262   6.360346   4.741272   7.736679
    40  H   10.490880   9.434586   8.080825   6.320918   8.936372
    41  H    9.750493   8.665938   7.173986   5.037724   9.580156
    42  H   10.695709   9.000906   8.276581   5.978497   9.281751
    43  H    7.416546   5.531185   5.417870   3.486162   5.823546
    44  H    9.708659   7.837100   7.386648   4.848094   9.694957
    45  H    8.319878   5.874586   6.475228   4.044428   8.627649
    46  O    6.518295   2.791610   6.011195   4.771918   6.323348
    47  H    6.392317   2.975445   5.989769   4.875051   7.174137
    48  H    7.235575   3.339767   6.898315   5.694084   6.214573
    49  Cu   6.258733   3.087559   5.043805   3.329326   5.599693
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771912   0.000000
    33  H    2.502149   3.097179   0.000000
    34  H    2.506573   2.561808   1.757145   0.000000
    35  H    4.503268   4.179105   2.958392   4.021715   0.000000
    36  H    4.530879   3.440127   3.761028   2.633393   4.221506
    37  H    6.472433   5.188632   5.376831   4.884142   4.248738
    38  H    8.384886   6.650911   8.608834   8.039755   7.223216
    39  H    9.008541   7.379755   9.242910   8.974950   7.451236
    40  H   10.004346   8.280712  10.322106   9.791124   8.791565
    41  H   10.871009   9.240396  10.645940  10.366076   8.588740
    42  H   10.364691   8.675068  10.104372   9.575547   8.390808
    43  H    7.208452   5.706159   6.914798   6.838213   4.896995
    44  H   10.978800   9.506871  10.100619   9.936283   7.875377
    45  H    9.972532   8.785718   8.633026   8.798003   6.184671
    46  O    7.632978   7.108562   5.743408   6.589217   3.192768
    47  H    8.515248   8.040554   6.597746   7.520834   4.037261
    48  H    7.348109   6.949712   5.253352   6.091722   3.098388
    49  Cu   7.067480   6.131776   5.741159   6.265136   3.022608
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.568605   0.000000
    38  H    6.064695   4.859118   0.000000
    39  H    7.256883   5.882935   1.782569   0.000000
    40  H    7.823836   6.489905   1.767898   1.767779   0.000000
    41  H    8.260639   6.265553   3.093564   2.536079   2.490129
    42  H    7.246574   5.324986   2.536956   3.094582   2.493665
    43  H    5.175126   3.614565   2.709271   2.695877   4.010916
    44  H    7.697089   5.221443   4.738814   4.741630   5.005589
    45  H    6.900591   4.403773   5.964938   5.959981   6.767991
    46  O    5.873700   4.515046   7.843075   7.889477   9.168421
    47  H    6.833567   5.369879   8.510286   8.428419   9.730753
    48  H    5.521773   4.447568   8.279089   8.498440   9.703854
    49  Cu   5.098173   3.412195   5.818051   5.811891   7.123978
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.761154   0.000000
    43  H    3.818745   3.825709   0.000000
    44  H    2.897367   2.888753   4.226293   0.000000
    45  H    4.956321   4.957589   4.249288   2.563815   0.000000
    46  O    8.093562   8.044590   5.308397   6.461440   4.104703
    47  H    8.457403   8.533613   5.952887   6.682887   4.207659
    48  H    8.748846   8.534231   5.848169   7.052642   4.714873
    49  Cu   6.213805   6.215538   3.229968   5.065717   3.251486
                   46         47         48         49
    46  O    0.000000
    47  H    0.974406   0.000000
    48  H    0.979596   1.613486   0.000000
    49  Cu   2.085815   2.757001   2.741882   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.420546   -2.490643    2.092656
      2          6           0       -4.063042   -3.208159    0.759853
      3          6           0       -2.701081   -2.816373    0.259576
      4          6           0       -2.293896   -1.763620   -0.541627
      5          7           0       -1.510146   -3.443832    0.661764
      6          6           0       -0.441683   -2.778147    0.132779
      7          7           0       -0.889122   -1.739004   -0.598757
      8          6           0       -2.429772    4.215274    2.206625
      9          6           0       -2.180933    4.553660    0.709618
     10          6           0       -1.188962    3.619077    0.072922
     11          6           0       -1.338331    2.321386   -0.386173
     12          7           0        0.177252    3.898008   -0.082463
     13          6           0        0.811797    2.805106   -0.604468
     14          7           0       -0.086910    1.822336   -0.794863
     15          6           0        4.404096   -0.377851    2.981441
     16          6           0        4.902512   -0.832111    1.593827
     17          6           0        3.829154   -0.772742    0.540381
     18          6           0        2.495855   -0.397599    0.595929
     19          7           0        4.044327   -1.133650   -0.800493
     20          6           0        2.885491   -0.979799   -1.506982
     21          7           0        1.920995   -0.530945   -0.679625
     22          1           0       -5.420229   -2.792878    2.423449
     23          1           0       -4.419995   -1.402353    1.963685
     24          1           0       -3.712758   -2.744157    2.891912
     25          1           0       -4.804942   -2.945821   -0.002233
     26          1           0       -4.123084   -4.296756    0.891940
     27          1           0       -2.898673   -1.038170   -1.061767
     28          1           0       -1.456919   -4.272132    1.244780
     29          1           0        0.589278   -3.050528    0.285340
     30          1           0       -2.822728    3.197917    2.319162
     31          1           0       -3.162881    4.910824    2.629545
     32          1           0       -1.509094    4.297178    2.797171
     33          1           0       -3.128998    4.485189    0.164096
     34          1           0       -1.840717    5.592918    0.612235
     35          1           0       -2.236292    1.724823   -0.415164
     36          1           0        0.620109    4.783371    0.139243
     37          1           0        1.864077    2.756806   -0.831999
     38          1           0        4.058755    0.663204    2.964215
     39          1           0        3.586135   -1.013345    3.342854
     40          1           0        5.218886   -0.443343    3.709274
     41          1           0        5.286610   -1.860468    1.662835
     42          1           0        5.750866   -0.204205    1.284780
     43          1           0        1.931652   -0.049483    1.445117
     44          1           0        4.926235   -1.457807   -1.183694
     45          1           0        2.779722   -1.189058   -2.559704
     46          8           0       -1.113254    0.066494   -2.901626
     47          1           0       -1.280226   -0.659554   -3.529671
     48          1           0       -1.368506    0.932369   -3.282039
     49         29           0        0.043483   -0.108677   -1.174808
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1927225      0.1702424      0.1193098
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2218.3267660110 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13191 LenP2D=   51860.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.59D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999971   -0.000975   -0.000540    0.007558 Ang=  -0.88 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.58582851     A.U. after   18 cycles
            NFock= 18  Conv=0.31D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13191 LenP2D=   51860.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000330693   -0.000148288   -0.000086452
      3        6           0.000129598   -0.001036442    0.000683850
      4        6          -0.000628759    0.001173575    0.000234798
      5        7          -0.000931129    0.001763592   -0.001404344
      6        6          -0.000789224   -0.000114015    0.000336093
      7        7           0.004024731   -0.001667595   -0.000594781
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000210108    0.000128854    0.000094704
     10        6          -0.000134180    0.000551670    0.000417609
     11        6          -0.000050000   -0.000313540    0.000938815
     12        7          -0.000780774   -0.001772490   -0.000910075
     13        6           0.000430409    0.000605774   -0.000252206
     14        7           0.001521916    0.000636605   -0.000584179
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000061566    0.000005006    0.000163311
     17        6           0.000541800   -0.000417576   -0.000843841
     18        6          -0.001067828    0.000519528    0.001741246
     19        7          -0.001297220    0.000222449    0.000538913
     20        6           0.000542064   -0.000292159   -0.000745971
     21        7          -0.000670702    0.000911784   -0.000042227
     22        1           0.000180510    0.000016287   -0.000253444
     23        1          -0.000109911    0.000346930    0.000100303
     24        1          -0.000175287    0.000012061   -0.000087023
     25        1          -0.000194951   -0.000317921   -0.000051924
     26        1           0.000117195    0.000290256    0.000055563
     27        1          -0.000262062   -0.000895178    0.000514039
     28        1           0.000132928   -0.000408801    0.000275496
     29        1           0.000033138   -0.000037879    0.000075192
     30        1          -0.000031285    0.000024340    0.000169559
     31        1           0.000099764   -0.000111460   -0.000268273
     32        1          -0.000130149   -0.000004891   -0.000062050
     33        1          -0.000172186    0.000361687   -0.000083918
     34        1           0.000212755   -0.000199586    0.000075189
     35        1          -0.000442423    0.000418046    0.000005617
     36        1           0.000186612    0.000380420    0.000180282
     37        1           0.000077441    0.000078079    0.000335356
     38        1           0.000107874    0.000087921    0.000006093
     39        1           0.000100039   -0.000073532    0.000046012
     40        1          -0.000117190    0.000004179   -0.000109173
     41        1          -0.000035188    0.000134508   -0.000113570
     42        1          -0.000090125   -0.000053371    0.000037534
     43        1           0.000251312    0.000019765    0.000039735
     44        1           0.000221633   -0.000092131   -0.000341448
     45        1           0.000364896   -0.000082217   -0.000115399
     46        8           0.000546780    0.005316778    0.001318380
     47        1          -0.001186718   -0.003669707   -0.000000006
     48        1           0.002066369   -0.000868927    0.001019277
     49       29          -0.002491783   -0.001080096   -0.002998452
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005316778 RMS     0.000905021

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003062589 RMS     0.000473292
 Search for a local minimum.
 Step number   8 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    7    8
 DE= -7.85D-04 DEPred=-5.62D-04 R= 1.40D+00
 TightC=F SS=  1.41D+00  RLast= 2.72D-01 DXNew= 1.7489D+00 8.1551D-01
 Trust test= 1.40D+00 RLast= 2.72D-01 DXMaxT set to 1.04D+00
 ITU=  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00366   0.00718
     Eigenvalues ---    0.00754   0.01176   0.01372   0.01399   0.01470
     Eigenvalues ---    0.01559   0.01798   0.01822   0.01834   0.01843
     Eigenvalues ---    0.01871   0.01908   0.01911   0.01938   0.01973
     Eigenvalues ---    0.02018   0.02025   0.02123   0.02139   0.02221
     Eigenvalues ---    0.02257   0.02270   0.02286   0.02381   0.03380
     Eigenvalues ---    0.03752   0.03971   0.04084   0.04399   0.05311
     Eigenvalues ---    0.05312   0.05337   0.05367   0.05380   0.05386
     Eigenvalues ---    0.05553   0.05556   0.05559   0.05854   0.07601
     Eigenvalues ---    0.09234   0.09320   0.09426   0.09561   0.09901
     Eigenvalues ---    0.12367   0.12725   0.12794   0.12887   0.12976
     Eigenvalues ---    0.13345   0.14271   0.15200   0.15869   0.15987
     Eigenvalues ---    0.15994   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16024
     Eigenvalues ---    0.16052   0.16230   0.17058   0.21818   0.21985
     Eigenvalues ---    0.22506   0.22631   0.22772   0.23047   0.23368
     Eigenvalues ---    0.23468   0.23542   0.24519   0.24759   0.24928
     Eigenvalues ---    0.27162   0.27279   0.28016   0.30268   0.31738
     Eigenvalues ---    0.31869   0.32007   0.33688   0.33712   0.33783
     Eigenvalues ---    0.33798   0.33910   0.33941   0.34021   0.34024
     Eigenvalues ---    0.34089   0.34092   0.34140   0.34167   0.34219
     Eigenvalues ---    0.34266   0.34448   0.36125   0.36185   0.36287
     Eigenvalues ---    0.36341   0.36350   0.36381   0.39443   0.39497
     Eigenvalues ---    0.40293   0.42673   0.42842   0.43034   0.45387
     Eigenvalues ---    0.45419   0.45527   0.45539   0.45564   0.46923
     Eigenvalues ---    0.47711   0.49394   0.49532   0.49831   0.53207
     Eigenvalues ---    0.54384   0.54640   0.594081000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-5.39259838D-04 EMin= 2.29901613D-03
 Quartic linear search produced a step of  1.10878.
 Iteration  1 RMS(Cart)=  0.05338167 RMS(Int)=  0.00131482
 Iteration  2 RMS(Cart)=  0.00190369 RMS(Int)=  0.00023225
 Iteration  3 RMS(Cart)=  0.00000319 RMS(Int)=  0.00023224
 Iteration  4 RMS(Cart)=  0.00000116 RMS(Int)=  0.00023224
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00023224
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20993  -0.00024   0.00000   0.00000   0.00000  -5.20993
    Y1       -5.52921   0.00004   0.00000   0.00000   0.00000  -5.52921
    Z1        5.76084  -0.00016   0.00000   0.00000   0.00000   5.76084
    X8       -3.00085   0.00000   0.00000   0.00000   0.00000  -3.00085
    Y8        7.49966   0.00033   0.00000   0.00000   0.00000   7.49966
    Z8        5.36565   0.00003   0.00000   0.00000   0.00000   5.36565
   X15       10.88575  -0.00027   0.00000   0.00000   0.00000  10.88575
   Y15        0.42122  -0.00002   0.00000   0.00000   0.00000   0.42122
   Z15        4.21897  -0.00042   0.00000   0.00000   0.00000   4.21897
    R1        2.93912   0.00006   0.00006  -0.00008   0.00000   2.93912
    R2        2.07021  -0.00027  -0.00149   0.00025  -0.00134   2.06887
    R3        2.07096   0.00035   0.00168  -0.00017   0.00152   2.07248
    R4        2.07357  -0.00019  -0.00070  -0.00025  -0.00088   2.07270
    R5        2.84007   0.00008   0.00053   0.00070   0.00132   2.84139
    R6        2.07010   0.00014   0.00096  -0.00015   0.00081   2.07091
    R7        2.07534  -0.00027  -0.00145   0.00002  -0.00143   2.07392
    R8        2.61576  -0.00010  -0.00118   0.00130   0.00014   2.61591
    R9        2.65491  -0.00091  -0.00294  -0.00093  -0.00384   2.65106
   R10        2.65724   0.00161   0.00593   0.00117   0.00716   2.66440
   R11        2.03756  -0.00053  -0.00232   0.00011  -0.00221   2.03535
   R12        2.58041  -0.00030   0.00035  -0.00092  -0.00055   2.57986
   R13        1.91676   0.00051   0.00138   0.00027   0.00165   1.91841
   R14        2.54599  -0.00072  -0.00361   0.00055  -0.00307   2.54292
   R15        2.03560   0.00003   0.00028  -0.00003   0.00024   2.03585
   R16        3.71251   0.00048  -0.00154   0.00387   0.00238   3.71488
   R17        2.93818  -0.00010  -0.00064  -0.00045  -0.00107   2.93711
   R18        2.07190   0.00001   0.00046  -0.00027   0.00016   2.07206
   R19        2.07018  -0.00027  -0.00152   0.00023  -0.00122   2.06896
   R20        2.07276  -0.00014  -0.00058  -0.00022  -0.00086   2.07190
   R21        2.84266   0.00002   0.00013   0.00082   0.00088   2.84354
   R22        2.07105   0.00013   0.00085   0.00005   0.00089   2.07194
   R23        2.07465  -0.00017  -0.00072  -0.00012  -0.00085   2.07380
   R24        2.61649  -0.00034  -0.00206   0.00147  -0.00057   2.61592
   R25        2.65134  -0.00018  -0.00063  -0.00071  -0.00136   2.64998
   R26        2.66051   0.00115   0.00550   0.00001   0.00550   2.66602
   R27        2.03798   0.00006  -0.00019   0.00024   0.00005   2.03803
   R28        2.58386  -0.00042  -0.00039  -0.00085  -0.00132   2.58255
   R29        1.91707   0.00044   0.00110   0.00030   0.00140   1.91847
   R30        2.54220   0.00000  -0.00135   0.00093  -0.00044   2.54176
   R31        2.03652  -0.00006  -0.00003  -0.00012  -0.00015   2.03637
   R32        3.72721   0.00036   0.00700  -0.00016   0.00678   3.73399
   R33        2.91548   0.00029   0.00326  -0.00111   0.00217   2.91764
   R34        2.07298   0.00003   0.00024  -0.00005   0.00014   2.07312
   R35        2.07314   0.00001   0.00013  -0.00011   0.00009   2.07323
   R36        2.06829  -0.00016  -0.00084   0.00010  -0.00076   2.06753
   R37        2.84425   0.00039   0.00164   0.00010   0.00176   2.84601
   R38        2.07854  -0.00013  -0.00085   0.00015  -0.00070   2.07784
   R39        2.07825  -0.00011  -0.00085   0.00027  -0.00058   2.07767
   R40        2.61951   0.00069   0.00085   0.00147   0.00234   2.62185
   R41        2.65538   0.00001   0.00175  -0.00201  -0.00026   2.65512
   R42        2.65591   0.00102   0.00244   0.00073   0.00319   2.65910
   R43        2.03585  -0.00006  -0.00029  -0.00005  -0.00035   2.03551
   R44        2.58119  -0.00081  -0.00148  -0.00003  -0.00152   2.57967
   R45        1.91757   0.00039   0.00084   0.00025   0.00108   1.91865
   R46        2.54675   0.00053   0.00029  -0.00006   0.00023   2.54697
   R47        2.03810   0.00003   0.00012  -0.00009   0.00003   2.03813
   R48        3.75508  -0.00098   0.00141  -0.00533  -0.00390   3.75117
   R49        1.84136   0.00306   0.01245  -0.00180   0.01065   1.85201
   R50        1.85117  -0.00195  -0.00131  -0.00236  -0.00367   1.84750
   R51        3.94162  -0.00265  -0.01949  -0.01922  -0.03871   3.90291
    A1        1.91902  -0.00029  -0.00341   0.00016  -0.00320   1.91583
    A2        1.93602   0.00025   0.00246   0.00006   0.00251   1.93853
    A3        1.94909   0.00004   0.00039  -0.00048  -0.00014   1.94895
    A4        1.88595  -0.00001   0.00014  -0.00041  -0.00021   1.88574
    A5        1.88066   0.00007  -0.00004   0.00049   0.00046   1.88112
    A6        1.89107  -0.00007   0.00043   0.00019   0.00056   1.89164
    A7        1.95335  -0.00029  -0.00311   0.00221  -0.00069   1.95267
    A8        1.90710   0.00001   0.00098   0.00012   0.00101   1.90812
    A9        1.91947   0.00015   0.00054  -0.00156  -0.00107   1.91841
   A10        1.89625   0.00026   0.00312   0.00124   0.00430   1.90055
   A11        1.92621  -0.00003  -0.00080  -0.00159  -0.00246   1.92375
   A12        1.85879  -0.00009  -0.00054  -0.00051  -0.00102   1.85777
   A13        2.28832   0.00004  -0.00008  -0.00034  -0.00048   2.28784
   A14        2.16094   0.00051   0.00524  -0.00113   0.00418   2.16512
   A15        1.82969  -0.00055  -0.00544   0.00181  -0.00364   1.82605
   A16        1.90785   0.00013   0.00306  -0.00128   0.00165   1.90950
   A17        2.24713  -0.00099  -0.00428  -0.00282  -0.00744   2.23968
   A18        2.12819   0.00086   0.00175   0.00412   0.00552   2.13371
   A19        1.91205   0.00097   0.00683  -0.00150   0.00532   1.91737
   A20        2.18187  -0.00048  -0.00438   0.00151  -0.00288   2.17899
   A21        2.18917  -0.00048  -0.00248  -0.00005  -0.00252   2.18665
   A22        1.90338  -0.00005  -0.00272   0.00201  -0.00075   1.90263
   A23        2.17822  -0.00005   0.00140  -0.00186  -0.00044   2.17777
   A24        2.20158   0.00010   0.00132  -0.00015   0.00119   2.20277
   A25        1.87153  -0.00050  -0.00138  -0.00095  -0.00233   1.86920
   A26        2.09519  -0.00070  -0.01514  -0.00250  -0.01769   2.07750
   A27        2.26740   0.00116   0.01411   0.00417   0.01833   2.28574
   A28        1.93706   0.00029   0.00286   0.00043   0.00330   1.94037
   A29        1.91837  -0.00027  -0.00335   0.00026  -0.00313   1.91524
   A30        1.94743  -0.00002  -0.00001  -0.00078  -0.00076   1.94667
   A31        1.88565  -0.00003  -0.00030  -0.00058  -0.00091   1.88474
   A32        1.89111  -0.00007  -0.00005   0.00030   0.00030   1.89141
   A33        1.88226   0.00010   0.00082   0.00036   0.00117   1.88343
   A34        1.95826  -0.00023  -0.00094   0.00068  -0.00045   1.95781
   A35        1.90414  -0.00008   0.00016   0.00031   0.00054   1.90468
   A36        1.91880   0.00023   0.00108  -0.00148  -0.00035   1.91845
   A37        1.89753   0.00027   0.00309   0.00234   0.00548   1.90302
   A38        1.92434  -0.00011  -0.00274  -0.00143  -0.00412   1.92023
   A39        1.85778  -0.00007  -0.00058  -0.00042  -0.00102   1.85677
   A40        2.28035   0.00006   0.00043   0.00116   0.00150   2.28186
   A41        2.17183   0.00034   0.00385  -0.00207   0.00171   2.17354
   A42        1.82829  -0.00040  -0.00386   0.00117  -0.00260   1.82569
   A43        1.90984  -0.00002   0.00051  -0.00057  -0.00025   1.90958
   A44        2.23596  -0.00052  -0.00135  -0.00072  -0.00238   2.23358
   A45        2.13675   0.00055   0.00212   0.00145   0.00326   2.14001
   A46        1.91270   0.00094   0.00700  -0.00136   0.00562   1.91831
   A47        2.18265  -0.00050  -0.00351   0.00049  -0.00302   2.17963
   A48        2.18759  -0.00045  -0.00344   0.00094  -0.00249   2.18510
   A49        1.90490  -0.00050  -0.00526   0.00187  -0.00343   1.90147
   A50        2.17677   0.00007   0.00146  -0.00190  -0.00048   2.17630
   A51        2.20146   0.00044   0.00391   0.00008   0.00396   2.20542
   A52        1.86896  -0.00002   0.00176  -0.00111   0.00074   1.86971
   A53        2.05073  -0.00038  -0.01349   0.00183  -0.01170   2.03903
   A54        2.34385   0.00040   0.01046  -0.00047   0.00990   2.35374
   A55        1.94659   0.00002  -0.00002   0.00016   0.00016   1.94675
   A56        1.94616   0.00004  -0.00004   0.00032   0.00023   1.94640
   A57        1.91770  -0.00008   0.00052  -0.00167  -0.00114   1.91656
   A58        1.89673   0.00007   0.00147   0.00068   0.00214   1.89887
   A59        1.87716  -0.00002  -0.00111   0.00010  -0.00096   1.87619
   A60        1.87687  -0.00002  -0.00089   0.00043  -0.00049   1.87639
   A61        1.96872   0.00106   0.00428   0.00203   0.00637   1.97509
   A62        1.90887  -0.00023  -0.00048  -0.00007  -0.00052   1.90835
   A63        1.91117  -0.00028  -0.00094  -0.00093  -0.00194   1.90923
   A64        1.90691  -0.00036  -0.00115  -0.00009  -0.00126   1.90565
   A65        1.90806  -0.00035  -0.00055  -0.00089  -0.00146   1.90661
   A66        1.85673   0.00012  -0.00150  -0.00016  -0.00166   1.85507
   A67        2.30307   0.00032  -0.00245   0.00214  -0.00028   2.30279
   A68        2.15143  -0.00042   0.00172  -0.00193  -0.00025   2.15118
   A69        1.82868   0.00010   0.00073  -0.00019   0.00053   1.82921
   A70        1.90855  -0.00083  -0.00517   0.00089  -0.00427   1.90429
   A71        2.24307   0.00016   0.00032  -0.00086  -0.00055   2.24252
   A72        2.13156   0.00067   0.00485  -0.00003   0.00481   2.13637
   A73        1.91210   0.00069   0.00352  -0.00039   0.00314   1.91524
   A74        2.18400  -0.00019   0.00010   0.00008   0.00017   2.18417
   A75        2.18708  -0.00050  -0.00362   0.00031  -0.00331   2.18377
   A76        1.90409  -0.00039  -0.00542   0.00201  -0.00341   1.90068
   A77        2.17269  -0.00020  -0.00010  -0.00193  -0.00203   2.17067
   A78        2.20640   0.00059   0.00552  -0.00009   0.00543   2.21184
   A79        1.87135   0.00042   0.00634  -0.00233   0.00400   1.87535
   A80        2.20492  -0.00067  -0.01233  -0.00088  -0.01319   2.19173
   A81        2.20681   0.00025   0.00601   0.00324   0.00924   2.21604
   A82        1.94300   0.00156  -0.00534   0.00931   0.00197   1.94497
   A83        2.17252  -0.00053   0.00995  -0.00217   0.00588   2.17840
   A84        2.14151  -0.00098  -0.02058  -0.00419  -0.02667   2.11484
   A85        2.38125   0.00076   0.03293   0.01005   0.04281   2.42406
   A86        1.77125  -0.00064  -0.00146  -0.00662  -0.00827   1.76298
   A87        1.62000   0.00008  -0.01067   0.00119  -0.00897   1.61103
   A88        1.79519  -0.00045  -0.00008  -0.00936  -0.01005   1.78514
   A89        1.61140  -0.00038  -0.01060  -0.00295  -0.01263   1.59877
   A90        2.41606   0.00139  -0.00177   0.01780   0.01576   2.43182
    D1        3.13412   0.00010   0.00524   0.00347   0.00872  -3.14035
    D2        1.03305  -0.00004   0.00266   0.00042   0.00308   1.03612
    D3       -1.00142  -0.00003   0.00243   0.00185   0.00433  -0.99709
    D4        1.04910   0.00014   0.00569   0.00385   0.00946   1.05857
    D5       -1.05197   0.00000   0.00311   0.00079   0.00382  -1.04815
    D6       -3.08643   0.00001   0.00288   0.00222   0.00507  -3.08136
    D7       -1.06232   0.00003   0.00317   0.00389   0.00709  -1.05523
    D8        3.11979  -0.00011   0.00059   0.00084   0.00145   3.12124
    D9        1.08533  -0.00010   0.00036   0.00227   0.00270   1.08803
   D10       -1.52402   0.00020   0.04065   0.02922   0.06990  -1.45412
   D11        1.50308   0.00017   0.03656   0.03396   0.07059   1.57367
   D12        0.58337   0.00020   0.04201   0.03160   0.07362   0.65699
   D13       -2.67272   0.00017   0.03792   0.03635   0.07431  -2.59841
   D14        2.61534   0.00023   0.04272   0.03082   0.07351   2.68885
   D15       -0.64075   0.00020   0.03863   0.03556   0.07420  -0.56655
   D16        3.02211   0.00004   0.00709   0.00832   0.01546   3.03756
   D17       -0.11226  -0.00009  -0.02256   0.00465  -0.01779  -0.13005
   D18       -0.02113   0.00002   0.01013   0.00437   0.01450  -0.00664
   D19        3.12769  -0.00011  -0.01953   0.00070  -0.01875   3.10894
   D20       -3.03979   0.00001  -0.00154  -0.00793  -0.00950  -3.04929
   D21        0.11597  -0.00002   0.00079  -0.00502  -0.00427   0.11170
   D22        0.01264   0.00000  -0.00460  -0.00431  -0.00891   0.00373
   D23       -3.11479  -0.00003  -0.00227  -0.00140  -0.00368  -3.11847
   D24        0.02233  -0.00002  -0.01204  -0.00296  -0.01506   0.00727
   D25       -2.81959  -0.00015  -0.00789  -0.00593  -0.01418  -2.83377
   D26       -3.12590   0.00010   0.01507   0.00039   0.01572  -3.11018
   D27        0.31536  -0.00003   0.01922  -0.00258   0.01660   0.33196
   D28        0.00091   0.00000  -0.00284   0.00266  -0.00020   0.00070
   D29        3.14112  -0.00010  -0.00348   0.00191  -0.00160   3.13952
   D30        3.12826   0.00002  -0.00519  -0.00025  -0.00546   3.12280
   D31       -0.01471  -0.00007  -0.00584  -0.00100  -0.00686  -0.02157
   D32       -0.01401   0.00002   0.00908   0.00014   0.00921  -0.00480
   D33        2.78793  -0.00032  -0.00275   0.00179  -0.00101   2.78691
   D34        3.12898   0.00012   0.00974   0.00090   0.01064   3.13962
   D35       -0.35226  -0.00022  -0.00210   0.00256   0.00041  -0.35185
   D36        0.79084   0.00017  -0.04748   0.01019  -0.03741   0.75343
   D37        2.93575  -0.00080  -0.02047  -0.00580  -0.02613   2.90962
   D38       -0.89093   0.00052  -0.02703   0.01156  -0.01525  -0.90618
   D39       -1.97432   0.00045  -0.03749   0.00789  -0.02974  -2.00407
   D40        0.17059  -0.00052  -0.01048  -0.00811  -0.01847   0.15212
   D41        2.62709   0.00079  -0.01704   0.00925  -0.00759   2.61950
   D42       -1.04747  -0.00014  -0.00474  -0.00160  -0.00640  -1.05387
   D43        1.05637   0.00000  -0.00135   0.00199   0.00057   1.05694
   D44        3.08753   0.00000  -0.00135   0.00083  -0.00055   3.08698
   D45       -3.13235  -0.00010  -0.00403  -0.00132  -0.00534  -3.13769
   D46       -1.02850   0.00004  -0.00064   0.00227   0.00163  -1.02687
   D47        1.00265   0.00003  -0.00064   0.00111   0.00051   1.00317
   D48        1.06359  -0.00004  -0.00284  -0.00145  -0.00425   1.05933
   D49       -3.11576   0.00010   0.00055   0.00215   0.00272  -3.11304
   D50       -1.08460   0.00010   0.00055   0.00098   0.00160  -1.08300
   D51        1.35827  -0.00032  -0.06234  -0.04765  -0.10997   1.24830
   D52       -1.69167  -0.00033  -0.06889  -0.05215  -0.12101  -1.81268
   D53       -0.74940  -0.00026  -0.06403  -0.05006  -0.11407  -0.86347
   D54        2.48385  -0.00027  -0.07058  -0.05456  -0.12511   2.35874
   D55       -2.77986  -0.00027  -0.06359  -0.05011  -0.11370  -2.89356
   D56        0.45339  -0.00028  -0.07014  -0.05461  -0.12474   0.32865
   D57       -3.05157  -0.00006  -0.01296  -0.00352  -0.01635  -3.06791
   D58        0.05193   0.00011   0.01573   0.00090   0.01662   0.06855
   D59        0.01188  -0.00003  -0.00708   0.00018  -0.00681   0.00507
   D60        3.11538   0.00015   0.02161   0.00460   0.02616   3.14154
   D61        3.06297   0.00004   0.00846   0.00378   0.01215   3.07513
   D62       -0.10138   0.00011   0.01096   0.00682   0.01774  -0.08364
   D63       -0.00675   0.00002   0.00322   0.00021   0.00338  -0.00337
   D64        3.11208   0.00009   0.00572   0.00324   0.00896   3.12104
   D65       -0.01290   0.00002   0.00838  -0.00049   0.00786  -0.00504
   D66        2.94722   0.00003   0.00391   0.00058   0.00452   2.95174
   D67       -3.11899  -0.00012  -0.01822  -0.00455  -0.02285   3.14135
   D68       -0.15887  -0.00011  -0.02269  -0.00349  -0.02619  -0.18506
   D69       -0.00110  -0.00002   0.00194  -0.00054   0.00144   0.00034
   D70        3.13009   0.00016   0.01006   0.00485   0.01495  -3.13814
   D71       -3.11985  -0.00009  -0.00056  -0.00357  -0.00416  -3.12401
   D72        0.01134   0.00009   0.00755   0.00181   0.00936   0.02069
   D73        0.00844   0.00000  -0.00627   0.00063  -0.00561   0.00282
   D74       -2.90760   0.00012   0.00315  -0.00102   0.00229  -2.90531
   D75       -3.12257  -0.00018  -0.01449  -0.00484  -0.01938   3.14124
   D76        0.24458  -0.00006  -0.00507  -0.00649  -0.01148   0.23310
   D77       -0.46106  -0.00044   0.05303  -0.01341   0.04003  -0.42103
   D78       -2.59792   0.00060   0.02598   0.00163   0.02764  -2.57028
   D79        1.22413  -0.00060   0.03239  -0.01318   0.01904   1.24317
   D80        2.43712  -0.00052   0.04467  -0.01194   0.03308   2.47020
   D81        0.30027   0.00051   0.01762   0.00309   0.02069   0.32095
   D82       -2.16087  -0.00068   0.02403  -0.01171   0.01209  -2.14879
   D83       -1.06544  -0.00006  -0.00056   0.00101   0.00051  -1.06493
   D84        3.09185  -0.00014  -0.00163  -0.00019  -0.00181   3.09004
   D85        1.06357   0.00001   0.00098   0.00057   0.00158   1.06515
   D86        1.05859   0.00007   0.00129   0.00222   0.00355   1.06214
   D87       -1.06731  -0.00002   0.00021   0.00102   0.00123  -1.06608
   D88       -3.09558   0.00014   0.00282   0.00179   0.00462  -3.09097
   D89        3.13785   0.00002   0.00049   0.00188   0.00235   3.14020
   D90        1.01196  -0.00007  -0.00058   0.00068   0.00003   1.01199
   D91       -1.01632   0.00008   0.00203   0.00144   0.00342  -1.01290
   D92       -0.00798   0.00004   0.00960   0.00885   0.01838   0.01041
   D93        3.13850   0.00002   0.01105   0.00503   0.01598  -3.12871
   D94        2.11902   0.00020   0.01105   0.01006   0.02111   2.14013
   D95       -1.01768   0.00018   0.01250   0.00624   0.01870  -0.99898
   D96       -2.13874  -0.00007   0.00830   0.00931   0.01760  -2.12114
   D97        1.00774  -0.00008   0.00974   0.00549   0.01519   1.02293
   D98       -3.13592   0.00000  -0.00050  -0.00140  -0.00199  -3.13791
   D99        0.00777  -0.00001   0.00112  -0.00182  -0.00070   0.00707
   D100       0.00145   0.00001  -0.00175   0.00190   0.00010   0.00154
   D101      -3.13805   0.00001  -0.00012   0.00148   0.00138  -3.13667
   D102       3.13637  -0.00001  -0.00003   0.00076   0.00080   3.13717
   D103      -0.00616   0.00001  -0.00046   0.00156   0.00112  -0.00504
   D104      -0.00146  -0.00002   0.00109  -0.00219  -0.00105  -0.00251
   D105       3.13919  -0.00001   0.00066  -0.00139  -0.00073   3.13846
   D106      -0.00093   0.00000   0.00178  -0.00095   0.00089  -0.00005
   D107      -3.12734  -0.00006  -0.00007  -0.00293  -0.00287  -3.13020
   D108       3.13873   0.00000   0.00028  -0.00056  -0.00031   3.13841
   D109       0.01232  -0.00006  -0.00157  -0.00255  -0.00406   0.00826
   D110       0.00093   0.00002  -0.00002   0.00169   0.00165   0.00258
   D111      -3.14139   0.00003   0.00084   0.00162   0.00243  -3.13896
   D112      -3.13971   0.00001   0.00041   0.00089   0.00132  -3.13839
   D113       0.00114   0.00002   0.00127   0.00082   0.00210   0.00325
   D114      -0.00001  -0.00001  -0.00106  -0.00046  -0.00154  -0.00155
   D115       3.12637   0.00004   0.00056   0.00149   0.00203   3.12840
   D116      -3.14085  -0.00002  -0.00194  -0.00039  -0.00234   3.14000
   D117      -0.01447   0.00004  -0.00031   0.00155   0.00123  -0.01324
   D118      -1.42949   0.00004  -0.01870   0.00110  -0.01750  -1.44699
   D119       1.07663   0.00024   0.02002   0.00283   0.02252   1.09915
   D120       2.97325  -0.00009   0.00144  -0.00278  -0.00143   2.97182
   D121       1.73014  -0.00003  -0.02085  -0.00121  -0.02188   1.70826
   D122      -2.04693   0.00016   0.01787   0.00053   0.01814  -2.02878
   D123      -0.15031  -0.00017  -0.00071  -0.00508  -0.00581  -0.15612
   D124      -0.85784   0.00126   0.01890   0.03837   0.05755  -0.80029
   D125       3.03903   0.00054  -0.01171   0.02845   0.01670   3.05574
   D126       1.07690   0.00103   0.00254   0.03793   0.04074   1.11764
   D127       2.54887   0.00076   0.11546   0.02237   0.13777   2.68664
   D128       0.16256   0.00003   0.08485   0.01245   0.09693   0.25949
   D129      -1.79957   0.00052   0.09910   0.02194   0.12096  -1.67861
         Item               Value     Threshold  Converged?
 Maximum Force            0.003063     0.000450     NO 
 RMS     Force            0.000479     0.000300     NO 
 Maximum Displacement     0.295373     0.001800     NO 
 RMS     Displacement     0.053247     0.001200     NO 
 Predicted change in Energy=-4.175205D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756976   -2.925931    3.048505
      2          6           0       -2.561149   -3.637935    1.679673
      3          6           0       -1.385069   -3.084817    0.923556
      4          6           0       -1.270499   -1.974256    0.105170
      5          7           0       -0.077372   -3.580925    1.032553
      6          6           0        0.777776   -2.796020    0.313921
      7          7           0        0.079423   -1.800947   -0.263075
      8          6           0       -1.587983    3.968648    2.839381
      9          6           0       -1.605241    4.384637    1.341934
     10          6           0       -0.675752    3.544681    0.508413
     11          6           0       -0.766999    2.222770    0.107826
     12          7           0        0.573256    3.972083    0.035368
     13          6           0        1.200316    2.946731   -0.615105
     14          7           0        0.406802    1.861079   -0.586231
     15          6           0        5.760491    0.222902    2.232582
     16          6           0        6.017745   -0.167229    0.761052
     17          6           0        4.757098   -0.251320   -0.058626
     18          6           0        3.425268   -0.033743    0.263604
     19          7           0        4.744500   -0.603803   -1.418664
     20          6           0        3.461217   -0.599337   -1.884146
     21          7           0        2.633212   -0.253386   -0.878516
     22          1           0       -3.619148   -3.355106    3.569133
     23          1           0       -2.941715   -1.853517    2.912240
     24          1           0       -1.880364   -3.046301    3.696647
     25          1           0       -3.464659   -3.511457    1.072526
     26          1           0       -2.439183   -4.717640    1.833948
     27          1           0       -2.051222   -1.322468   -0.249373
     28          1           0        0.186566   -4.410888    1.554174
     29          1           0        1.839775   -2.958116    0.233254
     30          1           0       -1.902763    2.925783    2.964395
     31          1           0       -2.278931    4.600691    3.406654
     32          1           0       -0.589402    4.083038    3.277386
     33          1           0       -2.625136    4.283058    0.952525
     34          1           0       -1.341292    5.445458    1.245528
     35          1           0       -1.578613    1.532827    0.276293
     36          1           0        0.946624    4.909518    0.146997
     37          1           0        2.175114    3.013677   -1.069541
     38          1           0        5.289794    1.210731    2.311014
     39          1           0        5.123711   -0.513300    2.738700
     40          1           0        6.709121    0.266446    2.775935
     41          1           0        6.536497   -1.136095    0.726543
     42          1           0        6.699397    0.563987    0.303362
     43          1           0        3.003934    0.259210    1.210648
     44          1           0        5.565803   -0.827536   -1.972065
     45          1           0        3.180366   -0.837916   -2.897771
     46          8           0       -0.848475   -0.036966   -2.380649
     47          1           0       -1.092013   -0.794979   -2.952127
     48          1           0       -1.194873    0.804968   -2.736969
     49         29           0        0.659657   -0.060717   -0.969773
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.555313   0.000000
     3  C    2.534321   1.503601   0.000000
     4  C    3.431985   2.629195   1.384278   0.000000
     5  N    3.416629   2.567326   1.402881   2.205669   0.000000
     6  C    4.470939   3.704392   2.265603   2.216823   1.365205
     7  N    4.503033   3.757847   2.280603   1.409940   2.207160
     8  C    6.996106   7.755777   7.311834   6.549413   7.908389
     9  C    7.594951   8.086377   7.484401   6.486691   8.116666
    10  C    7.256196   7.517749   6.680248   5.565518   7.169870
    11  C    6.254337   6.327523   5.405359   4.227121   5.917228
    12  N    8.231163   8.392891   7.377245   6.226014   7.646282
    13  C    7.973103   7.922907   6.740272   5.553363   6.852558
    14  N    6.792368   6.646970   5.472855   4.242779   5.698271
    15  C    9.117463   9.190292   7.982079   7.667347   7.070347
    16  C    9.478323   9.299843   7.958667   7.537508   6.991243
    17  C    8.559738   8.249096   6.835174   6.271145   5.970682
    18  C    7.371605   7.129701   5.734451   5.083397   5.044033
    19  N    9.034380   8.495773   7.015201   6.354559   6.174315
    20  C    8.271034   7.629074   6.127584   5.313842   5.469791
    21  N    7.184575   6.706779   5.235556   4.378126   4.698081
    22  H    1.094799   2.183899   3.473218   4.407033   4.362271
    23  H    1.096708   2.201863   2.809646   3.269125   3.836876
    24  H    1.096825   2.209453   2.817239   3.797357   3.260982
    25  H    2.179025   1.095881   2.128123   2.848351   3.388235
    26  H    2.187776   1.097469   2.146179   3.446832   2.740895
    27  H    3.734325   3.056572   2.219323   1.077059   3.261908
    28  H    3.619746   2.857122   2.150857   3.187449   1.015181
    29  H    5.390436   4.682138   3.300332   3.264689   2.168461
    30  H    5.914331   6.720593   6.368700   5.708354   7.028606
    31  H    7.550288   8.422415   8.125995   7.426080   8.798980
    32  H    7.340055   8.127355   7.586286   6.871511   8.002361
    33  H    7.508664   7.954557   7.471558   6.458098   8.266785
    34  H    8.679576   9.175215   8.536461   7.507169   9.116931
    35  H    5.380913   5.447168   4.666802   3.524748   5.382946
    36  H    9.139457   9.365497   8.363565   7.232132   8.597697
    37  H    8.750015   8.615934   7.337504   6.175085   7.278823
    38  H    9.077795   9.249078   8.057950   7.618880   7.307591
    39  H    8.247545   8.363131   7.229915   7.067942   6.274753
    40  H    9.993626  10.118492   8.954227   8.707932   7.993631
    41  H    9.744930   9.483397   8.160119   7.876409   7.057910
    42  H   10.446929  10.261973   8.891400   8.366672   7.977256
    43  H    6.834539   6.810130   5.525240   4.947851   4.926743
    44  H    9.943744   9.342424   7.860952   7.236360   6.960913
    45  H    8.658524   7.858631   6.363513   5.488089   5.795205
    46  O    6.439271   5.690909   4.527151   3.179700   4.980381
    47  H    6.581842   5.629772   4.511115   3.281710   4.966756
    48  H    7.059142   6.411928   5.344721   3.975872   5.890175
    49  Cu   6.002449   5.494511   4.112272   2.922779   4.116356
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.345657   0.000000
     8  C    7.598388   6.759712   0.000000
     9  C    7.635275   6.608752   1.554249   0.000000
    10  C    6.508076   5.453551   2.538765   1.504737   0.000000
    11  C    5.255194   4.128474   3.344174   2.626660   1.384284
    12  N    6.776920   5.801794   3.540262   2.573551   1.402307
    13  C    5.832737   4.890887   4.555481   3.710624   2.267040
    14  N    4.757780   3.690805   4.489524   3.759585   2.281377
    15  C    6.133726   6.526776   8.270362   8.506897   7.445280
    16  C    5.879434   6.243520   8.903484   8.897574   7.658002
    17  C    4.738068   4.931915   8.152707   7.995813   6.651843
    18  C    3.826476   3.820351   6.912774   6.781659   5.448248
    19  N    4.852068   4.952927   8.895988   8.533736   7.092438
    20  C    4.105821   3.938054   8.286894   7.804908   6.325483
    21  N    3.365937   3.048860   7.033265   6.663793   5.224761
    22  H    5.499266   5.548032   7.635152   8.301799   8.101768
    23  H    4.634025   4.383225   5.977917   6.570128   6.328784
    24  H    4.309430   4.590324   7.073182   7.799949   7.420038
    25  H    4.368705   4.155742   7.911742   8.116546   7.608240
    26  H    4.043752   4.387252   8.785616   9.153633   8.551765
    27  H    3.239119   2.183753   6.144176   5.941566   5.114225
    28  H    2.120273   3.182086   8.661259   8.978691   8.070210
    29  H    1.077323   2.164307   8.156070   8.186167   6.977818
    30  H    6.851958   6.057029   1.096486   2.202079   2.814327
    31  H    8.580198   7.746594   1.094845   2.182568   3.476369
    32  H    7.613983   6.899527   1.096402   2.206550   2.822144
    33  H    7.880417   6.768119   2.175952   1.096423   2.131322
    34  H    8.560391   7.536889   2.186822   1.097408   2.144583
    35  H    4.928783   3.762187   3.535921   3.044523   2.217339
    36  H    7.709195   6.778683   3.815547   2.866250   2.150699
    37  H    6.133442   5.312525   5.509314   4.688905   3.301415
    38  H    6.356157   6.545541   7.428936   7.652078   6.654655
    39  H    5.475173   6.009454   8.071235   8.439167   7.421264
    40  H    7.114848   7.580409   9.085828   9.388529   8.391950
    41  H    6.007368   6.566215   9.824951   9.856221   8.600801
    42  H    6.808476   7.052505   9.311486   9.200163   7.957349
    43  H    3.885142   3.868963   6.123594   6.187154   4.982724
    44  H    5.659140   5.828254   9.865599   9.464312   8.014116
    45  H    4.463359   4.181495   8.874408   8.255434   6.758616
    46  O    4.185425   2.908048   6.621218   5.829313   4.604856
    47  H    4.262317   3.100844   7.515297   6.747650   5.566081
    48  H    5.115309   3.812450   6.423324   5.442416   4.278787
    49  Cu   3.023856   1.965832   5.983086   5.498629   4.119131
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204910   0.000000
    13  C    2.217448   1.366626   0.000000
    14  N    1.410795   2.206905   1.345042   0.000000
    15  C    7.149978   6.766943   6.026920   6.268279   0.000000
    16  C    7.222988   6.877716   5.898998   6.116526   1.543950
    17  C    6.055120   5.945629   4.815381   4.864738   2.545844
    18  C    4.763530   4.922672   3.821749   3.663838   3.065291
    19  N    6.379366   6.360206   5.080673   5.058084   3.879082
    20  C    5.459858   5.737834   4.392805   4.131306   4.786459
    21  N    4.320377   4.788861   3.516152   3.084364   4.436852
    22  H    7.157382   9.151582   8.969294   7.789988  10.127495
    23  H    5.404650   7.387085   7.255409   6.103284   8.972281
    24  H    6.471656   8.287517   7.999890   6.903373   8.438830
    25  H    6.410100   8.566436   8.143604   6.826700  10.019708
    26  H    7.344726   9.371284   8.830991   7.565477   9.581363
    27  H    3.787550   5.916184   5.378878   4.036128   8.340931
    28  H    6.856139   8.528218   7.737443   6.630793   7.280171
    29  H    5.801085   7.047757   5.999653   5.094076   5.430304
    30  H    3.153438   3.975501   4.737337   4.367450   8.158834
    31  H    4.338515   4.460458   5.569137   5.537306   9.229073
    32  H    3.679436   3.445979   4.432356   4.566953   7.504226
    33  H    2.900168   3.341795   4.344803   4.174493   9.404369
    34  H    3.465530   2.702002   4.020618   4.388501   8.870439
    35  H    1.078480   3.261680   3.242863   2.189421   7.707491
    36  H    3.186950   1.015209   2.120776   3.181511   7.034725
    37  H    3.266153   2.169174   1.077601   2.165410   5.616704
    38  H    6.524033   5.920250   5.319746   5.714944   1.097047
    39  H    7.007714   6.937817   6.213924   6.240359   1.097104
    40  H    8.175475   7.674066   7.002144   7.318897   1.094088
    41  H    8.062620   7.882351   6.851592   6.948352   2.171914
    42  H    7.650939   7.015450   6.063080   6.486183   2.172504
    43  H    4.392234   4.590741   3.716071   3.541166   2.940115
    44  H    7.330395   7.210523   5.928229   5.980341   4.338246
    45  H    5.829503   6.207771   4.843007   4.507821   5.839769
    46  O    3.362373   4.891925   4.027051   2.897970   8.063986
    47  H    4.309960   5.867123   4.971603   3.859865   8.652982
    48  H    3.207195   4.565387   3.850505   2.882085   8.568099
    49  Cu   2.900152   4.157072   3.076174   1.975941   6.029430
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506046   0.000000
    18  C    2.643144   1.387423   0.000000
    19  N    2.561819   1.405029   2.212548   0.000000
    20  C    3.704002   2.265601   2.221265   1.365104   0.000000
    21  N    3.761738   2.276646   1.407137   2.207281   1.347801
    22  H   10.531742   9.641350   8.460601  10.119209   9.352223
    23  H    9.367128   8.406235   7.131992   8.910466   8.097890
    24  H    8.904319   8.122186   7.000787   8.719004   8.103418
    25  H   10.059665   8.916573   7.760151   9.058188   8.074039
    26  H    9.663177   8.678497   7.667898   8.894293   8.099343
    27  H    8.213633   6.894706   5.649416   6.932933   5.795031
    28  H    7.255366   6.386931   5.595906   6.641267   6.088785
    29  H    5.052034   3.990327   3.326660   4.087670   3.560378
    30  H    8.783842   7.974107   6.666406   8.709494   8.044072
    31  H    9.928096   9.222574   7.993411   9.984940   9.379880
    32  H    8.249309   7.648575   6.492176   8.512924   8.060619
    33  H    9.723225   8.722407   7.464366   9.155079   8.302299
    34  H    9.267815   8.446565   7.328432   8.984895   8.330577
    35  H    7.799348   6.590643   5.243388   6.886205   5.883324
    36  H    7.201854   6.418430   5.531103   6.875454   6.387191
    37  H    5.313666   4.283549   3.553439   4.450819   3.920653
    38  H    2.197968   2.834881   3.035961   4.183345   4.921322
    39  H    2.197761   2.833386   3.039866   4.175604   4.913451
    40  H    2.173897   3.480404   4.145554   4.712932   5.745852
    41  H    1.099544   2.136722   3.333053   2.845436   4.069540
    42  H    1.099457   2.137355   3.328480   2.854948   4.077294
    43  H    3.076856   2.223799   1.077143   3.269196   3.244066
    44  H    2.847838   2.155754   3.195342   1.015307   2.118747
    45  H    4.678410   3.300139   3.271232   2.165428   1.078532
    46  O    7.551969   6.071259   5.025631   5.703340   4.374497
    47  H    8.045522   6.548283   5.596984   6.037627   4.680893
    48  H    8.074848   6.611749   5.572484   6.244895   4.937464
    49  Cu   5.631715   4.201850   3.028292   4.145164   2.995818
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.276125   0.000000
    23  H    6.928929   1.773470   0.000000
    24  H    7.007486   1.770590   1.778903   0.000000
    25  H    7.183705   2.506264   2.531163   3.100383   0.000000
    26  H    7.281223   2.501936   3.101364   2.564235   1.756770
    27  H    4.845893   4.601195   3.327279   4.309509   2.921796
    28  H    5.402673   4.433757   4.262703   3.274827   3.791096
    29  H    3.030039   6.409800   5.591042   5.083533   5.398850
    30  H    6.741672   6.539209   4.891201   6.016850   6.888886
    31  H    8.127355   8.069529   6.506960   7.662861   8.524146
    32  H    6.816256   8.036819   6.396044   7.257399   8.414563
    33  H    7.182079   8.134879   6.449671   7.861577   7.840515
    34  H    7.265334   9.382841   7.655998   8.854860   9.206788
    35  H    4.718433   6.236864   4.502620   5.723486   5.443892
    36  H    5.527372  10.042973   8.276738   9.158981   9.551379
    37  H    3.304550   9.780193   8.107163   8.711303   8.886668
    38  H    4.401609  10.089548   8.803909   8.453015  10.023640
    39  H    4.399363   9.230551   8.177860   7.509383   9.247983
    40  H    5.498934  10.973512   9.881875   9.252095  10.985443
    41  H    4.311731  10.776895   9.753382   9.127648  10.285192
    42  H    4.312632  11.510731  10.276264   9.907617  10.977654
    43  H    2.182842   7.905121   6.535270   6.400231   7.488638
    44  H    3.182073  11.020745   9.863414   9.617828   9.900617
    45  H    2.172197   9.715476   8.501032   8.600831   8.189471
    46  O    3.798077   7.354358   5.974628   6.859623   5.553461
    47  H    4.297730   7.447650   6.239607   7.063721   5.404307
    48  H    4.384996   7.934119   6.483252   7.529515   6.188353
    49  Cu   1.985036   7.054279   5.590531   6.094334   5.752267
                   26         27         28         29         30
    26  H    0.000000
    27  H    4.002241   0.000000
    28  H    2.658370   4.218865   0.000000
    29  H    4.895675   4.248310   2.566803   0.000000
    30  H    7.745165   5.328975   7.757626   7.489058   0.000000
    31  H    9.451476   6.964352   9.524648   9.174409   1.772686
    32  H    9.108081   6.617737   8.701630   8.046458   1.778235
    33  H    9.045665   5.761585   9.157093   8.537411   2.532121
    34  H   10.239149   6.967321   9.978836   9.042342   3.101373
    35  H    6.498862   2.941495   6.330607   5.644094   3.044880
    36  H   10.343678   6.926893   9.456628   7.918638   4.471235
    37  H    9.460194   6.110381   8.121723   6.121441   5.736675
    38  H    9.752449   8.176992   7.630094   5.796464   7.423017
    39  H    8.700139   7.814282   6.400757   4.799856   7.826210
    40  H   10.460398   9.403231   8.118736   6.369737   9.015106
    41  H    9.727109   8.645003   7.192417   5.061846   9.629535
    42  H   10.665455   8.968699   8.290409   6.002170   9.308938
    43  H    7.401693   5.494358   5.464923   3.558335   5.853367
    44  H    9.679796   7.825069   7.362810   4.825566   9.707497
    45  H    8.307873   5.883733   6.445834   4.011950   8.623724
    46  O    6.496298   2.764318   5.973721   4.753135   6.201523
    47  H    6.333139   2.916026   5.917459   4.839545   7.036093
    48  H    7.276042   3.383408   6.894015   5.673809   6.124093
    49  Cu   6.257044   3.075689   5.051546   3.351847   5.564427
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771774   0.000000
    33  H    2.498699   3.096643   0.000000
    34  H    2.502651   2.559292   1.756496   0.000000
    35  H    4.438626   4.060625   3.019317   4.037873   0.000000
    36  H    4.596187   3.583544   3.714673   2.593947   4.218481
    37  H    6.511025   5.261355   5.361201   4.861915   4.253781
    38  H    8.365277   6.614301   8.598302   7.939740   7.170693
    39  H    9.022094   7.352290   9.286555   8.918107   7.427734
    40  H    9.998429   8.251441  10.324067   9.693991   8.748627
    41  H   10.853823   9.193726  10.646775  10.278412   8.554582
    42  H   10.321617   8.622942  10.059812   9.453524   8.334556
    43  H    7.181891   5.639604   6.924190   6.766046   4.847149
    44  H   10.951534   9.463457  10.087758   9.869717   7.852967
    45  H    9.956312   8.749829   8.645982   8.780268   6.192171
    46  O    7.552942   7.003921   5.738395   6.591585   3.171228
    47  H    8.423546   7.928083   6.586595   7.524992   4.009757
    48  H    7.302521   6.876396   5.268314   6.116852   3.123585
    49  Cu   7.036841   6.063763   5.775247   6.263331   3.016938
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.565807   0.000000
    38  H    6.101403   4.937610   0.000000
    39  H    7.319286   5.969631   1.784035   0.000000
    40  H    7.853395   6.549213   1.767008   1.767177   0.000000
    41  H    8.254211   6.282371   3.093931   2.536260   2.489362
    42  H    7.211275   5.324939   2.536912   3.094221   2.490430
    43  H    5.195118   3.670599   2.709493   2.724917   4.022262
    44  H    7.664269   5.202522   4.751365   4.741887   5.004745
    45  H    6.877006   4.380380   5.981477   5.970910   6.772198
    46  O    5.837729   4.490826   7.826033   7.880459   9.154217
    47  H    6.804550   5.359488   8.511814   8.432087   9.736273
    48  H    5.454412   4.360680   8.227860   8.464354   9.651696
    49  Cu   5.102231   3.429062   5.815351   5.821116   7.122737
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759516   0.000000
    43  H    3.828869   3.817395   0.000000
    44  H    2.884431   2.898091   4.227748   0.000000
    45  H    4.948553   4.959451   4.256045   2.558779   0.000000
    46  O    8.087061   8.033395   5.275054   6.475717   4.140109
    47  H    8.476034   8.552840   5.934374   6.729643   4.272941
    48  H    8.691244   8.462930   5.788913   6.996920   4.676285
    49  Cu   6.210570   6.203998   3.217488   5.065853   3.267290
                   46         47         48         49
    46  O    0.000000
    47  H    0.980042   0.000000
    48  H    0.977654   1.617622   0.000000
    49  Cu   2.065332   2.745399   2.704010   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.529178   -2.320111    2.071438
      2          6           0       -4.186246   -3.075591    0.755897
      3          6           0       -2.812216   -2.729464    0.252853
      4          6           0       -2.364128   -1.664437   -0.509486
      5          7           0       -1.647370   -3.426447    0.607007
      6          6           0       -0.554170   -2.799659    0.081806
      7          7           0       -0.958288   -1.714908   -0.604339
      8          6           0       -2.255443    4.294850    2.205269
      9          6           0       -1.913347    4.684768    0.740133
     10          6           0       -0.985430    3.694106    0.090678
     11          6           0       -1.206762    2.397672   -0.341195
     12          7           0        0.383822    3.908921   -0.122561
     13          6           0        0.953734    2.786473   -0.654519
     14          7           0        0.006765    1.842199   -0.798519
     15          6           0        4.375245   -0.586331    2.984329
     16          6           0        4.849099   -1.035541    1.585239
     17          6           0        3.775802   -0.929866    0.534029
     18          6           0        2.458914   -0.497195    0.593568
     19          7           0        3.972784   -1.297040   -0.807794
     20          6           0        2.822591   -1.094798   -1.514661
     21          7           0        1.880336   -0.605257   -0.684557
     22          1           0       -5.533678   -2.597762    2.406812
     23          1           0       -4.509973   -1.234221    1.918980
     24          1           0       -3.826681   -2.568893    2.876193
     25          1           0       -4.921798   -2.815840   -0.013808
     26          1           0       -4.270875   -4.158361    0.913648
     27          1           0       -2.946234   -0.901868   -0.999076
     28          1           0       -1.626421   -4.279663    1.156712
     29          1           0        0.463325   -3.130661    0.207378
     30          1           0       -2.751092    3.317792    2.249673
     31          1           0       -2.933783    5.038005    2.636850
     32          1           0       -1.356387    4.254998    2.831533
     33          1           0       -2.840468    4.741433    0.157569
     34          1           0       -1.469600    5.688122    0.714150
     35          1           0       -2.135262    1.849047   -0.345483
     36          1           0        0.873120    4.776256    0.074837
     37          1           0        1.996412    2.689631   -0.908818
     38          1           0        4.062313    0.465137    2.985238
     39          1           0        3.542618   -1.203276    3.344535
     40          1           0        5.194081   -0.686478    3.703014
     41          1           0        5.202988   -2.075286    1.637086
     42          1           0        5.714896   -0.429931    1.281201
     43          1           0        1.913145   -0.125882    1.444743
     44          1           0        4.839802   -1.657802   -1.193770
     45          1           0        2.710573   -1.301249   -2.567306
     46          8           0       -1.160917    0.141357   -2.833681
     47          1           0       -1.406145   -0.576832   -3.453803
     48          1           0       -1.292013    1.022153   -3.237189
     49         29           0        0.019218   -0.101068   -1.156151
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1915283      0.1717359      0.1189285
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2218.7864391913 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13196 LenP2D=   51880.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.58D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999755   -0.002232   -0.001110    0.022013 Ang=  -2.54 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.58644161     A.U. after   18 cycles
            NFock= 18  Conv=0.43D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13196 LenP2D=   51880.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000119195    0.000379113   -0.000025113
      3        6           0.000624500    0.000966859    0.000358736
      4        6           0.000229683   -0.000671593   -0.001919326
      5        7           0.000432388   -0.001611078    0.000266362
      6        6          -0.000322704   -0.000516909    0.000380656
      7        7          -0.000172275    0.000739518    0.000845101
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000039547   -0.000131139    0.000012165
     10        6           0.000585832   -0.000444811    0.000058911
     11        6           0.000303232   -0.000065301   -0.001366665
     12        7           0.000351539    0.001444002   -0.000195208
     13        6          -0.000427504    0.000175908    0.000704869
     14        7          -0.000571645   -0.001505251    0.000808034
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000021030   -0.000003559    0.000049075
     17        6          -0.000178123    0.000093469    0.000303493
     18        6           0.000615755   -0.000311566   -0.001257760
     19        7           0.000880843   -0.000249993    0.000098825
     20        6           0.000248755    0.000313794    0.000968760
     21        7          -0.001388777    0.001097330    0.001477450
     22        1          -0.000236333    0.000003825    0.000155982
     23        1           0.000028075   -0.000234879   -0.000016326
     24        1           0.000052556   -0.000005687   -0.000054521
     25        1           0.000105365   -0.000104277    0.000012959
     26        1           0.000135553   -0.000166656    0.000145096
     27        1          -0.000257149    0.000556571    0.000314171
     28        1           0.000074505    0.000204086   -0.000067046
     29        1          -0.000086973   -0.000036655    0.000029914
     30        1          -0.000061528    0.000077858   -0.000050952
     31        1          -0.000138899    0.000006450    0.000202839
     32        1           0.000061523   -0.000008828    0.000002411
     33        1           0.000022215    0.000242952   -0.000142803
     34        1           0.000197789    0.000087127    0.000239475
     35        1           0.000205086   -0.000188857    0.000224536
     36        1          -0.000079380   -0.000120800    0.000047646
     37        1          -0.000070637    0.000008101   -0.000054364
     38        1          -0.000052847   -0.000050224    0.000021054
     39        1          -0.000022026    0.000106731   -0.000031565
     40        1           0.000191433   -0.000009215   -0.000037827
     41        1           0.000033851   -0.000141265   -0.000013519
     42        1           0.000045897    0.000172395   -0.000086836
     43        1          -0.000108807   -0.000016938    0.000002955
     44        1           0.000005462    0.000019183    0.000177383
     45        1          -0.000110203    0.000058457    0.000038690
     46        8          -0.000318921    0.000042417   -0.003144011
     47        1          -0.000145409    0.000604940    0.003305655
     48        1           0.000229222    0.000415107    0.000502729
     49       29          -0.000660744   -0.001147960   -0.002523717
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003305655 RMS     0.000638434

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002359337 RMS     0.000355707
 Search for a local minimum.
 Step number   9 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    8    9
 DE= -6.13D-04 DEPred=-4.18D-04 R= 1.47D+00
 TightC=F SS=  1.41D+00  RLast= 4.35D-01 DXNew= 1.7489D+00 1.3053D+00
 Trust test= 1.47D+00 RLast= 4.35D-01 DXMaxT set to 1.31D+00
 ITU=  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00226   0.00230   0.00230   0.00239   0.00721
     Eigenvalues ---    0.00755   0.01118   0.01372   0.01396   0.01460
     Eigenvalues ---    0.01550   0.01810   0.01823   0.01835   0.01847
     Eigenvalues ---    0.01888   0.01907   0.01920   0.01969   0.01980
     Eigenvalues ---    0.02010   0.02042   0.02125   0.02138   0.02201
     Eigenvalues ---    0.02262   0.02275   0.02288   0.02351   0.03131
     Eigenvalues ---    0.03679   0.03937   0.04084   0.04351   0.05304
     Eigenvalues ---    0.05314   0.05318   0.05357   0.05371   0.05384
     Eigenvalues ---    0.05568   0.05570   0.05571   0.05808   0.07296
     Eigenvalues ---    0.09262   0.09318   0.09475   0.09619   0.09819
     Eigenvalues ---    0.12416   0.12693   0.12784   0.12900   0.12989
     Eigenvalues ---    0.13385   0.14283   0.15260   0.15842   0.15996
     Eigenvalues ---    0.15997   0.15998   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16033
     Eigenvalues ---    0.16053   0.16286   0.16916   0.21880   0.21977
     Eigenvalues ---    0.22592   0.22626   0.22772   0.23046   0.23357
     Eigenvalues ---    0.23471   0.23538   0.24527   0.24802   0.24935
     Eigenvalues ---    0.27162   0.27277   0.28047   0.30644   0.31737
     Eigenvalues ---    0.31909   0.32124   0.33688   0.33714   0.33783
     Eigenvalues ---    0.33816   0.33912   0.33944   0.34021   0.34024
     Eigenvalues ---    0.34090   0.34092   0.34142   0.34171   0.34220
     Eigenvalues ---    0.34273   0.34541   0.36150   0.36225   0.36287
     Eigenvalues ---    0.36343   0.36352   0.36391   0.39463   0.39978
     Eigenvalues ---    0.40297   0.42693   0.42908   0.43046   0.45405
     Eigenvalues ---    0.45423   0.45530   0.45541   0.45616   0.46907
     Eigenvalues ---    0.47777   0.49404   0.49538   0.49836   0.53728
     Eigenvalues ---    0.54446   0.54631   0.663091000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8
 RFO step:  Lambda=-9.75597438D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.31439   -0.31439
 Iteration  1 RMS(Cart)=  0.06152657 RMS(Int)=  0.00193752
 Iteration  2 RMS(Cart)=  0.00304138 RMS(Int)=  0.00012536
 New curvilinear step failed, DQL= 4.61D-05 SP=-2.01D-01.
 ITry= 1 IFail=1 DXMaxC= 3.91D-01 DCOld= 1.00D+10 DXMaxT= 1.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05685686 RMS(Int)=  0.00165527
 Iteration  2 RMS(Cart)=  0.00258839 RMS(Int)=  0.00011060
 New curvilinear step failed, DQL= 3.31D-05 SP=-2.17D-01.
 ITry= 2 IFail=1 DXMaxC= 3.61D-01 DCOld= 1.00D+10 DXMaxT= 1.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05218461 RMS(Int)=  0.00139469
 Iteration  2 RMS(Cart)=  0.00217317 RMS(Int)=  0.00009728
 New curvilinear step failed, DQL= 2.32D-05 SP=-2.31D-01.
 ITry= 3 IFail=1 DXMaxC= 3.30D-01 DCOld= 1.00D+10 DXMaxT= 1.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04751658 RMS(Int)=  0.00115610
 Iteration  2 RMS(Cart)=  0.00179540 RMS(Int)=  0.00008546
 New curvilinear step failed, DQL= 1.57D-05 SP=-2.43D-01.
 ITry= 4 IFail=1 DXMaxC= 3.00D-01 DCOld= 1.00D+10 DXMaxT= 1.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04286171 RMS(Int)=  0.00093980
 Iteration  2 RMS(Cart)=  0.00145478 RMS(Int)=  0.00007521
 New curvilinear step failed, DQL= 1.03D-05 SP=-2.53D-01.
 ITry= 5 IFail=1 DXMaxC= 2.70D-01 DCOld= 1.00D+10 DXMaxT= 1.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03823246 RMS(Int)=  0.00074613
 Iteration  2 RMS(Cart)=  0.00115104 RMS(Int)=  0.00006664
 New curvilinear step failed, DQL= 6.39D-06 SP=-2.60D-01.
 ITry= 6 IFail=1 DXMaxC= 2.39D-01 DCOld= 1.00D+10 DXMaxT= 1.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03364716 RMS(Int)=  0.00057542
 Iteration  2 RMS(Cart)=  0.00088405 RMS(Int)=  0.00005982
 New curvilinear step failed, DQL= 3.76D-06 SP=-2.62D-01.
 ITry= 7 IFail=1 DXMaxC= 2.09D-01 DCOld= 1.00D+10 DXMaxT= 1.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02912111 RMS(Int)=  0.00042798
 Iteration  2 RMS(Cart)=  0.00065351 RMS(Int)=  0.00005481
 New curvilinear step failed, DQL= 2.09D-06 SP=-2.55D-01.
 ITry= 8 IFail=1 DXMaxC= 1.78D-01 DCOld= 1.00D+10 DXMaxT= 1.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02471837 RMS(Int)=  0.00030488
 Iteration  2 RMS(Cart)=  0.00045968 RMS(Int)=  0.00005159
 New curvilinear step failed, DQL= 1.12D-06 SP=-2.29D-01.
 ITry= 9 IFail=1 DXMaxC= 1.48D-01 DCOld= 1.00D+10 DXMaxT= 1.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02052721 RMS(Int)=  0.00020744
 Iteration  2 RMS(Cart)=  0.00030398 RMS(Int)=  0.00005002
 New curvilinear step failed, DQL= 6.46D-07 SP=-1.61D-01.
 ITry=10 IFail=1 DXMaxC= 1.20D-01 DCOld= 1.00D+10 DXMaxT= 1.31D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01238519 RMS(Int)=  0.01540954 XScale=  5.00016160
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01238632 RMS(Int)=  0.01156518 XScale=  2.49984085
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01239365 RMS(Int)=  0.00773870 XScale=  1.66626124
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01241975 RMS(Int)=  0.00395832 XScale=  1.24937691
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01252206 RMS(Int)=  0.00071396 XScale=  0.99882166
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00250441 RMS(Int)=  0.00319514 XScale=  1.18978245
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00250912 RMS(Int)=  0.00243135 XScale=  1.13559718
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00251573 RMS(Int)=  0.00166557 XScale=  1.08611525
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00252642 RMS(Int)=  0.00089576 XScale=  1.04075592
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00255219 RMS(Int)=  0.00019189 XScale=  0.99908780
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00024380 RMS(Int)=  0.00011917 XScale=  0.99960710
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000595 RMS(Int)=  0.00011902 XScale=  0.99968507
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00001100 RMS(Int)=  0.00001442 XScale=  5.06832502
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00001098 RMS(Int)=  0.00001099 XScale=  2.53438096
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00001097 RMS(Int)=  0.00000765 XScale=  1.68973722
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00001094 RMS(Int)=  0.00000461 XScale=  1.26741621
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00001089 RMS(Int)=  0.00000297 XScale=  1.01401322
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000022 RMS(Int)=  0.00000297 XScale=  1.01402911
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20993   0.00013   0.00000   0.00000   0.00000  -5.20993
    Y1       -5.52921  -0.00018   0.00000   0.00000   0.00000  -5.52921
    Z1        5.76084   0.00009   0.00000   0.00000   0.00000   5.76084
    X8       -3.00085   0.00015   0.00000   0.00000   0.00000  -3.00086
    Y8        7.49966   0.00014   0.00000   0.00000   0.00000   7.49966
    Z8        5.36565   0.00023   0.00000   0.00000   0.00000   5.36565
   X15       10.88575   0.00015   0.00000   0.00000   0.00000  10.88575
   Y15        0.42122   0.00011   0.00000   0.00000   0.00000   0.42122
   Z15        4.21897   0.00045   0.00000   0.00000   0.00000   4.21897
    R1        2.93912   0.00000   0.00000  -0.00036  -0.00031   2.93881
    R2        2.06887   0.00026  -0.00042   0.00015  -0.00028   2.06860
    R3        2.07248  -0.00023   0.00048  -0.00002   0.00045   2.07293
    R4        2.07270   0.00001  -0.00028  -0.00020  -0.00048   2.07222
    R5        2.84139  -0.00002   0.00042   0.00066   0.00110   2.84250
    R6        2.07091  -0.00011   0.00026   0.00010   0.00035   2.07126
    R7        2.07392   0.00020  -0.00045   0.00015  -0.00030   2.07362
    R8        2.61591   0.00038   0.00005   0.00064   0.00058   2.61648
    R9        2.65106   0.00027  -0.00121  -0.00082  -0.00195   2.64911
   R10        2.66440  -0.00075   0.00225   0.00127   0.00347   2.66787
   R11        2.03535   0.00042  -0.00069   0.00015  -0.00054   2.03481
   R12        2.57986  -0.00019  -0.00017  -0.00026  -0.00034   2.57953
   R13        1.91841  -0.00018   0.00052  -0.00003   0.00049   1.91890
   R14        2.54292   0.00096  -0.00096   0.00003  -0.00094   2.54198
   R15        2.03585  -0.00008   0.00008  -0.00005   0.00003   2.03587
   R16        3.71488   0.00022   0.00075   0.00651   0.00720   3.72209
   R17        2.93711  -0.00006  -0.00034  -0.00084  -0.00115   2.93596
   R18        2.07206  -0.00006   0.00005   0.00003   0.00004   2.07210
   R19        2.06896   0.00020  -0.00038  -0.00001  -0.00040   2.06856
   R20        2.07190   0.00006  -0.00027  -0.00002  -0.00032   2.07158
   R21        2.84354   0.00011   0.00028   0.00051   0.00057   2.84411
   R22        2.07194   0.00001   0.00028   0.00041   0.00066   2.07260
   R23        2.07380   0.00011  -0.00027   0.00014  -0.00016   2.07364
   R24        2.61592   0.00047  -0.00018   0.00046   0.00010   2.61602
   R25        2.64998  -0.00007  -0.00043  -0.00045  -0.00087   2.64911
   R26        2.66602  -0.00107   0.00173   0.00005   0.00160   2.66761
   R27        2.03803   0.00000   0.00002  -0.00005  -0.00004   2.03800
   R28        2.58255   0.00007  -0.00041  -0.00047  -0.00089   2.58166
   R29        1.91847  -0.00014   0.00044  -0.00004   0.00039   1.91886
   R30        2.54176   0.00066  -0.00014   0.00039   0.00024   2.54200
   R31        2.03637  -0.00004  -0.00005  -0.00003  -0.00008   2.03629
   R32        3.73399  -0.00053   0.00213   0.00200   0.00391   3.73790
   R33        2.91764  -0.00048   0.00068  -0.00017   0.00056   2.91820
   R34        2.07312  -0.00002   0.00004  -0.00002   0.00003   2.07315
   R35        2.07323  -0.00007   0.00003  -0.00021  -0.00018   2.07305
   R36        2.06753   0.00015  -0.00024   0.00015  -0.00009   2.06744
   R37        2.84601  -0.00024   0.00055  -0.00034   0.00016   2.84617
   R38        2.07784   0.00014  -0.00022   0.00008  -0.00014   2.07769
   R39        2.07767   0.00018  -0.00018   0.00025   0.00007   2.07774
   R40        2.62185   0.00014   0.00074  -0.00023   0.00036   2.62221
   R41        2.65512  -0.00074  -0.00008  -0.00048  -0.00051   2.65461
   R42        2.65910  -0.00020   0.00100   0.00060   0.00150   2.66060
   R43        2.03551   0.00004  -0.00011   0.00012   0.00001   2.03552
   R44        2.57967   0.00030  -0.00048  -0.00016  -0.00055   2.57912
   R45        1.91865  -0.00010   0.00034   0.00004   0.00038   1.91904
   R46        2.54697  -0.00004   0.00007   0.00020   0.00028   2.54726
   R47        2.03813  -0.00002   0.00001   0.00013   0.00014   2.03827
   R48        3.75117   0.00000  -0.00123  -0.00141  -0.00273   3.74844
   R49        1.85201  -0.00236   0.00335  -0.00025   0.00310   1.85511
   R50        1.84750   0.00009  -0.00115  -0.00073  -0.00189   1.84561
   R51        3.90291  -0.00027  -0.01217  -0.01857  -0.03074   3.87218
    A1        1.91583   0.00016  -0.00101  -0.00024  -0.00124   1.91458
    A2        1.93853  -0.00009   0.00079   0.00032   0.00110   1.93964
    A3        1.94895  -0.00010  -0.00004  -0.00037  -0.00041   1.94854
    A4        1.88574  -0.00005  -0.00007  -0.00041  -0.00048   1.88526
    A5        1.88112   0.00002   0.00014   0.00058   0.00072   1.88184
    A6        1.89164   0.00006   0.00018   0.00013   0.00031   1.89194
    A7        1.95267   0.00032  -0.00022   0.00227   0.00206   1.95473
    A8        1.90812  -0.00012   0.00032   0.00025   0.00052   1.90863
    A9        1.91841  -0.00006  -0.00034  -0.00138  -0.00168   1.91673
   A10        1.90055  -0.00009   0.00135   0.00127   0.00262   1.90317
   A11        1.92375  -0.00012  -0.00077  -0.00201  -0.00278   1.92097
   A12        1.85777   0.00006  -0.00032  -0.00050  -0.00082   1.85695
   A13        2.28784  -0.00029  -0.00015   0.00151   0.00116   2.28900
   A14        2.16512  -0.00040   0.00131  -0.00035   0.00115   2.16626
   A15        1.82605   0.00070  -0.00114  -0.00025  -0.00143   1.82462
   A16        1.90950  -0.00030   0.00052   0.00022   0.00076   1.91026
   A17        2.23968   0.00012  -0.00234  -0.00268  -0.00511   2.23457
   A18        2.13371   0.00019   0.00174   0.00272   0.00437   2.13807
   A19        1.91737  -0.00080   0.00167   0.00033   0.00199   1.91936
   A20        2.17899   0.00051  -0.00090   0.00029  -0.00062   2.17838
   A21        2.18665   0.00029  -0.00079  -0.00051  -0.00131   2.18534
   A22        1.90263   0.00042  -0.00024   0.00067   0.00035   1.90298
   A23        2.17777  -0.00027  -0.00014  -0.00037  -0.00047   2.17730
   A24        2.20277  -0.00016   0.00037  -0.00028   0.00013   2.20291
   A25        1.86920  -0.00002  -0.00073  -0.00101  -0.00170   1.86750
   A26        2.07750  -0.00004  -0.00556   0.00163  -0.00427   2.07323
   A27        2.28574   0.00009   0.00576   0.00166   0.00771   2.29344
   A28        1.94037  -0.00012   0.00104   0.00016   0.00119   1.94156
   A29        1.91524   0.00021  -0.00098   0.00017  -0.00080   1.91445
   A30        1.94667  -0.00002  -0.00024   0.00008  -0.00016   1.94650
   A31        1.88474  -0.00008  -0.00028  -0.00115  -0.00143   1.88331
   A32        1.89141   0.00006   0.00009   0.00020   0.00029   1.89170
   A33        1.88343  -0.00004   0.00037   0.00051   0.00087   1.88430
   A34        1.95781   0.00002  -0.00014   0.00017  -0.00046   1.95735
   A35        1.90468  -0.00009   0.00017   0.00037   0.00066   1.90534
   A36        1.91845   0.00003  -0.00011  -0.00067  -0.00064   1.91781
   A37        1.90302   0.00004   0.00172   0.00252   0.00439   1.90741
   A38        1.92023  -0.00001  -0.00129  -0.00187  -0.00301   1.91722
   A39        1.85677   0.00000  -0.00032  -0.00051  -0.00089   1.85588
   A40        2.28186  -0.00015   0.00047   0.00235   0.00256   2.28442
   A41        2.17354  -0.00028   0.00054  -0.00176  -0.00109   2.17245
   A42        1.82569   0.00044  -0.00082  -0.00029  -0.00101   1.82468
   A43        1.90958   0.00010  -0.00008   0.00013  -0.00002   1.90956
   A44        2.23358   0.00008  -0.00075  -0.00051  -0.00131   2.23227
   A45        2.14001  -0.00018   0.00103   0.00037   0.00134   2.14135
   A46        1.91831  -0.00082   0.00177   0.00043   0.00214   1.92045
   A47        2.17963   0.00036  -0.00095  -0.00057  -0.00149   2.17814
   A48        2.18510   0.00047  -0.00078   0.00017  -0.00059   2.18451
   A49        1.90147   0.00059  -0.00108   0.00002  -0.00115   1.90031
   A50        2.17630  -0.00028  -0.00015  -0.00023  -0.00036   2.17594
   A51        2.20542  -0.00031   0.00124   0.00020   0.00147   2.20689
   A52        1.86971  -0.00031   0.00023  -0.00031   0.00005   1.86976
   A53        2.03903   0.00043  -0.00368   0.00507   0.00106   2.04009
   A54        2.35374  -0.00011   0.00311  -0.00435  -0.00106   2.35268
   A55        1.94675   0.00005   0.00005   0.00021   0.00026   1.94701
   A56        1.94640   0.00006   0.00007   0.00046   0.00053   1.94693
   A57        1.91656  -0.00018  -0.00036  -0.00056  -0.00092   1.91565
   A58        1.89887  -0.00007   0.00067  -0.00023   0.00044   1.89931
   A59        1.87619   0.00007  -0.00030  -0.00010  -0.00040   1.87580
   A60        1.87639   0.00008  -0.00015   0.00021   0.00006   1.87644
   A61        1.97509  -0.00006   0.00200   0.00065   0.00248   1.97757
   A62        1.90835   0.00005  -0.00016   0.00091   0.00083   1.90918
   A63        1.90923   0.00000  -0.00061  -0.00065  -0.00126   1.90797
   A64        1.90565   0.00001  -0.00040  -0.00003  -0.00038   1.90527
   A65        1.90661  -0.00002  -0.00046  -0.00106  -0.00146   1.90514
   A66        1.85507   0.00002  -0.00052   0.00016  -0.00039   1.85468
   A67        2.30279   0.00067  -0.00009   0.00094   0.00062   2.30341
   A68        2.15118  -0.00064  -0.00008  -0.00104  -0.00088   2.15029
   A69        1.82921  -0.00003   0.00017   0.00010   0.00026   1.82948
   A70        1.90429   0.00060  -0.00134   0.00000  -0.00129   1.90299
   A71        2.24252  -0.00020  -0.00017  -0.00036  -0.00057   2.24195
   A72        2.13637  -0.00040   0.00151   0.00035   0.00183   2.13820
   A73        1.91524  -0.00039   0.00099   0.00021   0.00116   1.91640
   A74        2.18417   0.00005   0.00005   0.00006   0.00012   2.18430
   A75        2.18377   0.00034  -0.00104  -0.00027  -0.00130   2.18247
   A76        1.90068   0.00074  -0.00107   0.00003  -0.00111   1.89957
   A77        2.17067  -0.00024  -0.00064  -0.00043  -0.00103   2.16963
   A78        2.21184  -0.00050   0.00171   0.00040   0.00215   2.21398
   A79        1.87535  -0.00093   0.00126  -0.00032   0.00097   1.87632
   A80        2.19173   0.00097  -0.00415  -0.00125  -0.00579   2.18593
   A81        2.21604  -0.00004   0.00290   0.00156   0.00483   2.22087
   A82        1.94497   0.00111   0.00062   0.01027   0.01059   1.95556
   A83        2.17840  -0.00075   0.00185  -0.00227  -0.00070   2.17770
   A84        2.11484  -0.00014  -0.00838   0.00155  -0.00711   2.10773
   A85        2.42406   0.00015   0.01346   0.00891   0.02195   2.44601
   A86        1.76298  -0.00019  -0.00260  -0.00676  -0.00894   1.75404
   A87        1.61103  -0.00012  -0.00282   0.00214  -0.00083   1.61021
   A88        1.78514  -0.00046  -0.00316  -0.01350  -0.01673   1.76840
   A89        1.59877  -0.00025  -0.00397  -0.00192  -0.00523   1.59354
   A90        2.43182   0.00148   0.00496   0.02474   0.02971   2.46153
    D1       -3.14035  -0.00004   0.00274  -0.00001   0.00271  -3.13763
    D2        1.03612  -0.00004   0.00097  -0.00324  -0.00227   1.03385
    D3       -0.99709  -0.00001   0.00136  -0.00199  -0.00062  -0.99771
    D4        1.05857  -0.00002   0.00297   0.00046   0.00341   1.06198
    D5       -1.04815  -0.00003   0.00120  -0.00278  -0.00157  -1.04972
    D6       -3.08136   0.00000   0.00159  -0.00153   0.00007  -3.08129
    D7       -1.05523   0.00003   0.00223   0.00032   0.00253  -1.05269
    D8        3.12124   0.00002   0.00046  -0.00291  -0.00245   3.11879
    D9        1.08803   0.00005   0.00085  -0.00166  -0.00080   1.08723
   D10       -1.45412   0.00009   0.02198   0.02056   0.04262  -1.41150
   D11        1.57367   0.00026   0.02219   0.03289   0.05516   1.62883
   D12        0.65699   0.00008   0.02315   0.02319   0.04636   0.70335
   D13       -2.59841   0.00025   0.02336   0.03552   0.05891  -2.53950
   D14        2.68885   0.00003   0.02311   0.02219   0.04532   2.73417
   D15       -0.56655   0.00020   0.02333   0.03452   0.05787  -0.50868
   D16        3.03756  -0.00031   0.00486   0.00307   0.00789   3.04546
   D17       -0.13005   0.00029  -0.00559   0.01422   0.00867  -0.12138
   D18       -0.00664  -0.00041   0.00456  -0.00745  -0.00293  -0.00957
   D19        3.10894   0.00019  -0.00590   0.00370  -0.00216   3.10678
   D20       -3.04929   0.00018  -0.00299  -0.00068  -0.00362  -3.05291
   D21        0.11170   0.00000  -0.00134  -0.00661  -0.00794   0.10376
   D22        0.00373   0.00027  -0.00280   0.00902   0.00623   0.00996
   D23       -3.11847   0.00009  -0.00116   0.00309   0.00192  -3.11655
   D24        0.00727   0.00040  -0.00473   0.00333  -0.00136   0.00591
   D25       -2.83377   0.00030  -0.00446  -0.00348  -0.00795  -2.84172
   D26       -3.11018  -0.00016   0.00494  -0.00692  -0.00192  -3.11210
   D27        0.33196  -0.00026   0.00522  -0.01373  -0.00851   0.32345
   D28        0.00070  -0.00003  -0.00006  -0.00731  -0.00737  -0.00666
   D29        3.13952  -0.00015  -0.00050  -0.00306  -0.00362   3.13590
   D30        3.12280   0.00015  -0.00172  -0.00133  -0.00302   3.11978
   D31       -0.02157   0.00004  -0.00216   0.00291   0.00073  -0.02085
   D32       -0.00480  -0.00022   0.00290   0.00244   0.00529   0.00049
   D33        2.78691  -0.00014  -0.00032   0.01026   0.00979   2.79670
   D34        3.13962  -0.00011   0.00334  -0.00188   0.00147   3.14109
   D35       -0.35185  -0.00002   0.00013   0.00594   0.00598  -0.34588
   D36        0.75343   0.00029  -0.01176   0.01884   0.00726   0.76069
   D37        2.90962  -0.00069  -0.00821  -0.00700  -0.01531   2.89431
   D38       -0.90618   0.00079  -0.00479   0.01803   0.01323  -0.89296
   D39       -2.00407   0.00019  -0.00935   0.01067   0.00154  -2.00252
   D40        0.15212  -0.00079  -0.00581  -0.01517  -0.02102   0.13110
   D41        2.61950   0.00069  -0.00239   0.00986   0.00751   2.62701
   D42       -1.05387   0.00000  -0.00201  -0.00785  -0.00986  -1.06374
   D43        1.05694   0.00000   0.00018  -0.00431  -0.00417   1.05276
   D44        3.08698  -0.00003  -0.00017  -0.00509  -0.00523   3.08175
   D45       -3.13769   0.00004  -0.00168  -0.00663  -0.00832   3.13718
   D46       -1.02687   0.00004   0.00051  -0.00309  -0.00263  -1.02950
   D47        1.00317   0.00001   0.00016  -0.00387  -0.00368   0.99949
   D48        1.05933  -0.00003  -0.00134  -0.00743  -0.00878   1.05056
   D49       -3.11304  -0.00003   0.00085  -0.00390  -0.00309  -3.11613
   D50       -1.08300  -0.00006   0.00050  -0.00467  -0.00414  -1.08714
   D51        1.24830  -0.00034  -0.03457  -0.06015  -0.09483   1.15347
   D52       -1.81268  -0.00042  -0.03804  -0.06603  -0.10408  -1.91676
   D53       -0.86347  -0.00027  -0.03586  -0.06245  -0.09837  -0.96184
   D54        2.35874  -0.00035  -0.03933  -0.06833  -0.10762   2.25112
   D55       -2.89356  -0.00029  -0.03575  -0.06223  -0.09812  -2.99168
   D56        0.32865  -0.00037  -0.03922  -0.06811  -0.10737   0.22128
   D57       -3.06791   0.00012  -0.00514  -0.00338  -0.00826  -3.07617
   D58        0.06855  -0.00020   0.00523  -0.00547  -0.00023   0.06833
   D59        0.00507   0.00016  -0.00214   0.00155  -0.00042   0.00466
   D60        3.14154  -0.00016   0.00822  -0.00054   0.00761  -3.13403
   D61        3.07513  -0.00001   0.00382   0.00397   0.00755   3.08268
   D62       -0.08364   0.00000   0.00558   0.00586   0.01133  -0.07231
   D63       -0.00337  -0.00005   0.00106  -0.00076   0.00018  -0.00320
   D64        3.12104  -0.00004   0.00282   0.00113   0.00396   3.12500
   D65       -0.00504  -0.00022   0.00247  -0.00180   0.00051  -0.00453
   D66        2.95174  -0.00020   0.00142  -0.00060   0.00057   2.95230
   D67        3.14135   0.00008  -0.00718   0.00016  -0.00701   3.13434
   D68       -0.18506   0.00010  -0.00823   0.00135  -0.00695  -0.19201
   D69        0.00034  -0.00009   0.00045  -0.00034   0.00014   0.00048
   D70       -3.13814  -0.00001   0.00470   0.00181   0.00664  -3.13150
   D71       -3.12401  -0.00009  -0.00131  -0.00223  -0.00365  -3.12766
   D72        0.02069  -0.00001   0.00294  -0.00009   0.00286   0.02355
   D73        0.00282   0.00018  -0.00176   0.00129  -0.00039   0.00243
   D74       -2.90531   0.00009   0.00072  -0.00187  -0.00084  -2.90615
   D75        3.14124   0.00010  -0.00609  -0.00090  -0.00704   3.13419
   D76        0.23310   0.00001  -0.00361  -0.00407  -0.00749   0.22561
   D77       -0.42103  -0.00049   0.01258  -0.03304  -0.02023  -0.44126
   D78       -2.57028   0.00041   0.00869  -0.00929  -0.00019  -2.57047
   D79        1.24317  -0.00093   0.00599  -0.03077  -0.02476   1.21841
   D80        2.47020  -0.00046   0.01040  -0.03031  -0.01988   2.45032
   D81        0.32095   0.00043   0.00650  -0.00657   0.00016   0.32111
   D82       -2.14879  -0.00091   0.00380  -0.02805  -0.02441  -2.17319
   D83       -1.06493   0.00003   0.00016   0.00133   0.00151  -1.06342
   D84        3.09004   0.00002  -0.00057   0.00027  -0.00030   3.08974
   D85        1.06515  -0.00003   0.00050  -0.00006   0.00041   1.06557
   D86        1.06214   0.00001   0.00112   0.00150   0.00264   1.06477
   D87       -1.06608   0.00000   0.00039   0.00044   0.00083  -1.06525
   D88       -3.09097  -0.00005   0.00145   0.00011   0.00154  -3.08943
   D89        3.14020   0.00003   0.00074   0.00168   0.00245  -3.14054
   D90        1.01199   0.00002   0.00001   0.00062   0.00064   1.01262
   D91       -1.01290  -0.00003   0.00107   0.00030   0.00135  -1.01155
   D92        0.01041  -0.00003   0.00578   0.00102   0.00674   0.01714
   D93       -3.12871  -0.00005   0.00502  -0.00062   0.00430  -3.12441
   D94        2.14013   0.00000   0.00664   0.00260   0.00922   2.14935
   D95       -0.99898  -0.00002   0.00588   0.00096   0.00678  -0.99220
   D96       -2.12114   0.00003   0.00553   0.00218   0.00773  -2.11342
   D97        1.02293   0.00000   0.00478   0.00054   0.00529   1.02822
   D98       -3.13791  -0.00010  -0.00062  -0.00828  -0.00902   3.13626
   D99        0.00707  -0.00004  -0.00022  -0.00264  -0.00287   0.00419
   D100       0.00154  -0.00008   0.00003  -0.00686  -0.00691  -0.00536
   D101      -3.13667  -0.00002   0.00043  -0.00122  -0.00076  -3.13744
   D102       3.13717   0.00013   0.00025   0.00882   0.00918  -3.13683
   D103      -0.00504   0.00004   0.00035   0.00300   0.00339  -0.00165
   D104      -0.00251   0.00011  -0.00033   0.00756   0.00731   0.00480
   D105       3.13846   0.00002  -0.00023   0.00173   0.00151   3.13997
   D106      -0.00005   0.00002   0.00028   0.00382   0.00416   0.00411
   D107      -3.13020   0.00006  -0.00090   0.00460   0.00384  -3.12636
   D108       3.13841  -0.00003  -0.00010  -0.00141  -0.00155   3.13686
   D109       0.00826   0.00001  -0.00128  -0.00063  -0.00187   0.00639
   D110       0.00258  -0.00009   0.00052  -0.00546  -0.00497  -0.00239
   D111      -3.13896  -0.00007   0.00076  -0.00451  -0.00381   3.14042
   D112      -3.13839  -0.00001   0.00042   0.00037   0.00082  -3.13758
   D113       0.00325   0.00002   0.00066   0.00132   0.00198   0.00523
   D114      -0.00155   0.00004  -0.00048   0.00102   0.00052  -0.00103
   D115       3.12840   0.00002   0.00064   0.00020   0.00075   3.12916
   D116       3.14000   0.00002  -0.00074   0.00004  -0.00069   3.13931
   D117      -0.01324  -0.00001   0.00039  -0.00078  -0.00045  -0.01369
   D118      -1.44699   0.00012  -0.00550  -0.00202  -0.00761  -1.45460
   D119       1.09915  -0.00014   0.00708  -0.00471   0.00219   1.10135
   D120       2.97182  -0.00027  -0.00045  -0.01063  -0.01125   2.96057
   D121       1.70826   0.00016  -0.00688  -0.00107  -0.00794   1.70031
   D122      -2.02878  -0.00010   0.00570  -0.00376   0.00186  -2.02693
   D123      -0.15612  -0.00023  -0.00183  -0.00968  -0.01158  -0.16770
   D124      -0.80029   0.00098   0.01809   0.04712   0.06501  -0.73528
   D125       3.05574   0.00086   0.00525   0.03815   0.04350   3.09924
   D126       1.11764   0.00121   0.01281   0.05044   0.06346   1.18109
   D127       2.68664  -0.00006   0.04331   0.00955   0.05261   2.73925
   D128       0.25949  -0.00018   0.03047   0.00059   0.03110   0.29059
   D129      -1.67861   0.00017   0.03803   0.01287   0.05106  -1.62756
         Item               Value     Threshold  Converged?
 Maximum Force            0.002359     0.000450     NO 
 RMS     Force            0.000360     0.000300     NO 
 Maximum Displacement     0.391151     0.001800     NO 
 RMS     Displacement     0.061973     0.001200     NO 
 Predicted change in Energy=-2.992142D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756975   -2.925932    3.048505
      2          6           0       -2.544753   -3.649304    1.688290
      3          6           0       -1.376479   -3.085701    0.926676
      4          6           0       -1.266608   -1.958846    0.129685
      5          7           0       -0.073173   -3.597584    0.994154
      6          6           0        0.777116   -2.803589    0.280095
      7          7           0        0.078894   -1.790267   -0.263154
      8          6           0       -1.587985    3.968651    2.839381
      9          6           0       -1.490829    4.465759    1.370625
     10          6           0       -0.586545    3.598547    0.536744
     11          6           0       -0.712793    2.279457    0.136174
     12          7           0        0.668315    3.994718    0.053467
     13          6           0        1.266186    2.956376   -0.602869
     14          7           0        0.446809    1.890115   -0.568430
     15          6           0        5.760492    0.222900    2.232582
     16          6           0        6.010190   -0.164172    0.758636
     17          6           0        4.746941   -0.250961   -0.056897
     18          6           0        3.415809   -0.031437    0.267701
     19          7           0        4.731531   -0.606397   -1.415858
     20          6           0        3.449104   -0.593291   -1.882680
     21          7           0        2.623093   -0.244557   -0.876171
     22          1           0       -3.611322   -3.367125    3.571675
     23          1           0       -2.963707   -1.858799    2.900908
     24          1           0       -1.879258   -3.021758    3.698810
     25          1           0       -3.450366   -3.550083    1.078880
     26          1           0       -2.401065   -4.724027    1.856863
     27          1           0       -2.050762   -1.294581   -0.191714
     28          1           0        0.192743   -4.442694    1.490338
     29          1           0        1.835740   -2.974636    0.176589
     30          1           0       -1.999949    2.953677    2.888860
     31          1           0       -2.249840    4.628641    3.409107
     32          1           0       -0.607445    3.968118    3.329548
     33          1           0       -2.493691    4.475591    0.926689
     34          1           0       -1.134304    5.503358    1.350634
     35          1           0       -1.542775    1.612088    0.305963
     36          1           0        1.066073    4.922224    0.165683
     37          1           0        2.241165    2.999962   -1.059650
     38          1           0        5.286403    1.208741    2.315658
     39          1           0        5.130787   -0.516742    2.742318
     40          1           0        6.712827    0.270076    2.769012
     41          1           0        6.532762   -1.130683    0.718591
     42          1           0        6.686529    0.570865    0.299102
     43          1           0        2.997234    0.263376    1.215398
     44          1           0        5.551594   -0.833323   -1.970170
     45          1           0        3.168953   -0.829114   -2.897222
     46          8           0       -0.889400    0.021975   -2.306291
     47          1           0       -1.191081   -0.740372   -2.846208
     48          1           0       -1.206574    0.873341   -2.664658
     49         29           0        0.651920   -0.038385   -0.957452
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.555149   0.000000
     3  C    2.536425   1.504184   0.000000
     4  C    3.417011   2.630695   1.384583   0.000000
     5  N    3.445905   2.567724   1.401850   2.203873   0.000000
     6  C    4.490975   3.705815   2.266192   2.216534   1.365028
     7  N    4.505438   3.761340   2.282971   1.411778   2.206885
     8  C    6.996109   7.763611   7.312117   6.525408   7.933941
     9  C    7.684758   8.189379   7.565363   6.547195   8.195669
    10  C    7.320418   7.595524   6.742048   5.613626   7.228905
    11  C    6.305270   6.396511   5.463542   4.274338   5.973680
    12  N    8.282406   8.451480   7.421321   6.260563   7.686205
    13  C    8.007491   7.962894   6.769778   5.577731   6.877410
    14  N    6.822079   6.687855   5.506221   4.270557   5.729476
    15  C    9.117462   9.179723   7.974245   7.652602   7.082475
    16  C    9.472803   9.284258   7.945215   7.521184   6.989356
    17  C    8.550306   8.231842   6.819050   6.254154   5.961384
    18  C    7.363032   7.115852   5.720910   5.065470   5.041641
    19  N    9.021557   8.475808   6.995870   6.339991   6.151466
    20  C    8.262760   7.616913   6.114805   5.305873   5.450540
    21  N    7.178996   6.698910   5.226752   4.368100   4.691562
    22  H    1.094654   2.182735   3.474153   4.396388   4.383517
    23  H    1.096948   2.202696   2.814636   3.251128   3.874825
    24  H    1.096570   2.208820   2.818085   3.774093   3.302829
    25  H    2.179398   1.096066   2.130687   2.863880   3.378590
    26  H    2.186282   1.097312   2.144560   3.452009   2.726210
    27  H    3.695817   3.053386   2.216657   1.076775   3.258982
    28  H    3.664599   2.857016   2.149791   3.185998   1.015441
    29  H    5.416946   4.682856   3.300502   3.264749   2.168047
    30  H    5.930293   6.733315   6.380671   5.681876   7.086705
    31  H    7.580158   8.460057   8.150847   7.424038   8.845375
    32  H    7.226852   8.029446   7.491433   6.767756   7.935953
    33  H    7.704153   8.160672   7.643383   6.598707   8.428500
    34  H    8.750358   9.266856   8.602926   7.562586   9.169527
    35  H    5.439618   5.531459   4.741536   3.585932   5.456558
    36  H    9.193471   9.424834   8.406666   7.265798   8.635472
    37  H    8.773514   8.641118   7.353104   6.189407   7.287104
    38  H    9.073505   9.236947   8.047701   7.599607   7.319302
    39  H    8.253165   8.356904   7.227768   7.059191   6.295147
    40  H    9.998486  10.110999   8.949431   8.695143   8.009913
    41  H    9.744261   9.470220   8.149938   7.865293   7.056906
    42  H   10.438706  10.244816   8.875609   8.347486   7.971991
    43  H    6.829559   6.800464   5.516253   4.929238   4.937951
    44  H    9.929674   9.320135   7.839841   7.222469   6.932991
    45  H    8.652452   7.850276   6.354159   5.487500   5.772228
    46  O    6.391543   5.672315   4.510761   3.162264   4.965921
    47  H    6.478914   5.554816   4.446301   3.216569   4.915461
    48  H    7.034091   6.418193   5.347949   3.979100   5.887332
    49  Cu   6.000515   5.500673   4.117095   2.924172   4.123399
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.345159   0.000000
     8  C    7.616225   6.750507   0.000000
     9  C    7.692610   6.653656   1.553641   0.000000
    10  C    6.550785   5.488348   2.538109   1.505040   0.000000
    11  C    5.298858   4.165199   3.305551   2.628522   1.384338
    12  N    6.802953   5.823548   3.585092   2.572681   1.401849
    13  C    5.847736   4.904660   4.584766   3.711341   2.267976
    14  N    4.781209   3.711303   4.480388   3.761425   2.282097
    15  C    6.148648   6.523963   8.270367   8.445501   7.386185
    16  C    5.880525   6.234461   8.896178   8.836067   7.597644
    17  C    4.731700   4.919620   8.144006   7.949531   6.604331
    18  C    3.827229   3.809238   6.903058   6.746578   5.409991
    19  N    4.831283   4.937337   8.886754   8.497589   7.055220
    20  C    4.086873   3.926058   8.275351   7.783374   6.301712
    21  N    3.360539   3.039401   7.020657   6.645263   5.202648
    22  H    5.514568   5.550683   7.644851   8.408043   8.178060
    23  H    4.664231   4.390149   5.987952   6.671670   6.404904
    24  H    4.334920   4.587819   7.049062   7.850748   7.449712
    25  H    4.366569   4.165776   7.943499   8.257035   7.719993
    26  H    4.034243   4.387667   8.785732   9.247548   8.619770
    27  H    3.239847   2.187749   6.091248   5.994660   5.159194
    28  H    2.119633   3.181676   8.702966   9.066933   8.134997
    29  H    1.077337   2.163933   8.186671   8.237188   7.014549
    30  H    6.903901   6.063150   1.096510   2.202416   2.818868
    31  H    8.613433   7.753121   1.094635   2.181292   3.475358
    32  H    7.554613   6.821845   1.096232   2.205764   2.817228
    33  H    8.006418   6.877129   2.176163   1.096772   2.135058
    34  H    8.590981   7.567902   2.185755   1.097325   2.142607
    35  H    4.988062   3.811788   3.460295   3.046251   2.216676
    36  H    7.732061   6.798232   3.886128   2.863214   2.149641
    37  H    6.133478   5.315648   5.550062   4.688558   3.301927
    38  H    6.369927   6.539301   7.426210   7.578399   6.585379
    39  H    5.499697   6.014678   8.078990   8.399563   7.381602
    40  H    7.132656   7.579453   9.087788   9.319829   8.327219
    41  H    6.009855   6.561348   9.820768   9.804251   8.548872
    42  H    6.805032   7.039312   9.298686   9.120721   7.881684
    43  H    3.899998   3.862677   6.114787   6.150352   4.942409
    44  H    5.633939   5.812064   9.857197   9.425333   7.975139
    45  H    4.440132   4.172600   8.863161   8.244015   6.745374
    46  O    4.177377   2.897624   6.522439   5.799021   4.578912
    47  H    4.231363   3.063868   7.393129   6.706365   5.534984
    48  H    5.111400   3.809785   6.326204   5.410155   4.249724
    49  Cu   3.032086   1.969644   5.957303   5.504420   4.122340
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.203728   0.000000
    13  C    2.218279   1.366155   0.000000
    14  N    1.411641   2.205714   1.345168   0.000000
    15  C    7.108289   6.701151   5.975823   6.233820   0.000000
    16  C    7.180339   6.806560   5.839271   6.077204   1.544244
    17  C    6.020712   5.888392   4.764530   4.830839   2.548243
    18  C    4.733169   4.878990   3.782301   3.634067   3.069687
    19  N    6.354338   6.311806   5.036161   5.030860   3.880413
    20  C    5.445166   5.703619   4.359264   4.111974   4.789997
    21  N    4.303907   4.759919   3.487386   3.063942   4.441412
    22  H    7.217204   9.213566   9.011302   7.826076  10.124838
    23  H    5.462192   7.454070   7.304407   6.141847   8.993986
    24  H    6.492758   8.307201   8.008518   6.909879   8.428725
    25  H    6.508958   8.656733   8.210247   6.891833  10.020296
    26  H    7.406742   9.417528   8.859324   7.598639   9.551140
    27  H    3.830329   5.952325   5.407572   4.064734   8.318392
    28  H    6.916724   8.572087   7.764022   6.663899   7.301953
    29  H    5.839704   7.067526   6.009064   5.113706   5.463975
    30  H    3.112656   4.030242   4.781194   4.366995   8.253017
    31  H    4.311992   4.491971   5.590605   5.531025   9.217385
    32  H    3.613906   3.515818   4.471915   4.541342   7.468642
    33  H    2.935902   3.315424   4.334079   4.191254   9.376688
    34  H    3.470753   2.684785   4.008197   4.386143   8.729220
    35  H    1.078462   3.260305   3.243971   2.190960   7.679805
    36  H    3.185821   1.015417   2.120206   3.180581   6.956528
    37  H    3.267260   2.168508   1.077558   2.166280   5.562062
    38  H    6.472011   5.848582   5.266324   5.674848   1.097062
    39  H    6.982703   6.891796   6.179642   6.220424   1.097009
    40  H    8.130761   7.601531   6.946344   7.281898   1.094040
    41  H    8.029093   7.816896   6.796112   6.915235   2.172730
    42  H    7.595775   6.928348   5.990354   6.436392   2.171859
    43  H    4.358166   4.549380   3.681695   3.511836   2.944808
    44  H    7.305383   7.159015   5.881841   5.953219   4.338476
    45  H    5.825174   6.182970   4.818145   4.497505   5.842747
    46  O    3.330622   4.876230   4.019814   2.880201   8.053744
    47  H    4.271150   5.855471   4.973598   3.845831   8.662931
    48  H    3.172639   4.543831   3.834651   2.856864   8.540845
    49  Cu   2.903593   4.157901   3.077604   1.978010   6.028440
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506129   0.000000
    18  C    2.643756   1.387611   0.000000
    19  N    2.561046   1.404758   2.212707   0.000000
    20  C    3.704033   2.266066   2.222820   1.364813   0.000000
    21  N    3.761846   2.276397   1.407929   2.206287   1.347950
    22  H   10.523572   9.630034   8.451250  10.104468   9.343113
    23  H    9.380401   8.413551   7.139416   8.911771   8.099899
    24  H    8.891220   8.104885   6.982282   8.700363   8.089618
    25  H   10.053311   8.908987   7.757786   9.046129   8.069458
    26  H    9.630555   8.646664   7.640803   8.862251   8.079087
    27  H    8.195117   6.878669   5.629387   6.926155   5.796525
    28  H    7.258362   6.380069   5.598409   6.615416   6.066221
    29  H    5.065917   3.993496   3.341757   4.065716   3.537561
    30  H    8.855572   8.029179   6.716533   8.747431   8.064785
    31  H    9.910810   9.207532   7.980247   9.971231   9.367473
    32  H    8.214529   7.611707   6.446543   8.482318   8.026790
    33  H    9.688738   8.702556   7.461218   9.138816   8.300779
    34  H    9.138662   8.347596   7.246395   8.910140   8.284387
    35  H    7.772212   6.569866   5.224002   6.874100   5.879856
    36  H    7.118097   6.352965   5.483651   6.819274   6.347876
    37  H    5.246281   4.225272   3.511557   4.397117   3.879170
    38  H    2.198425   2.837387   3.038303   4.186504   4.924330
    39  H    2.198329   2.837884   3.049656   4.178262   4.921842
    40  H    2.173449   3.481659   4.149432   4.712417   5.747654
    41  H    1.099467   2.136457   3.335721   2.841686   4.069933
    42  H    1.099494   2.136384   3.325863   2.854654   4.073863
    43  H    3.077228   2.223680   1.077149   3.269220   3.245944
    44  H    2.846833   2.155743   3.195726   1.015510   2.117955
    45  H    4.677614   3.300265   3.273219   2.164646   1.078606
    46  O    7.552004   6.074751   5.016285   5.725608   4.402341
    47  H    8.073736   6.578745   5.605574   6.094357   4.741449
    48  H    8.054629   6.596121   5.548313   6.245816   4.943464
    49  Cu   5.627773   4.198259   3.023265   4.144393   2.998033
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.270531   0.000000
    23  H    6.934294   1.773240   0.000000
    24  H    6.993887   1.770731   1.779088   0.000000
    25  H    7.185794   2.504677   2.533192   3.100248   0.000000
    26  H    7.264798   2.499297   3.100988   2.561791   1.756256
    27  H    4.839003   4.570983   3.273549   4.260133   2.942888
    28  H    5.397343   4.467630   4.316179   3.345085   3.773367
    29  H    3.030109   6.430485   5.630426   5.119518   5.393347
    30  H    6.765846   6.558604   4.908044   6.031286   6.904971
    31  H    8.115241   8.112480   6.546355   7.664847   8.588524
    32  H    6.772819   7.930176   6.299894   7.114227   8.346919
    33  H    7.191077   8.351841   6.651538   8.017009   8.083924
    34  H    7.219087   9.473865   7.742831   8.873923   9.348946
    35  H    4.711584   6.303676   4.560685   5.753014   5.557366
    36  H    5.495943  10.109012   8.348824   9.179587   9.644280
    37  H    3.272069   9.810227   8.147654   8.711024   8.936998
    38  H    4.403756  10.083929   8.821374   8.435456  10.025325
    39  H    4.410905   9.232388   8.206529   7.505379   9.252264
    40  H    5.502557  10.975497   9.908825   9.247952  10.988205
    41  H    4.314394  10.772381   9.771161   9.122497  10.278432
    42  H    4.307865  11.500575  10.285900   9.891292  10.970275
    43  H    2.184637   7.899720   6.548083   6.382759   7.492173
    44  H    3.181132  11.004145   9.863536   9.599173   9.884977
    45  H    2.173549   9.708772   8.502240   8.590678   8.187091
    46  O    3.801827   7.310632   5.912273   6.804804   5.547750
    47  H    4.321435   7.344836   6.117387   6.965312   5.329649
    48  H    4.372039   7.915567   6.444193   7.491196   6.214126
    49  Cu   1.983591   7.054695   5.592281   6.081788   5.771258
                   26         27         28         29         30
    26  H    0.000000
    27  H    4.010048   0.000000
    28  H    2.634641   4.215831   0.000000
    29  H    4.882029   4.250074   2.565262   0.000000
    30  H    7.757129   5.247877   7.840284   7.563981   0.000000
    31  H    9.481811   6.934703   9.588379   9.216884   1.771612
    32  H    8.996625   6.494494   8.646661   8.007005   1.778304
    33  H    9.246988   5.894226   9.331154   8.649422   2.531822
    34  H   10.317963   7.030698  10.035164   9.059576   3.101025
    35  H    6.579386   2.992400   6.408990   5.698169   2.946222
    36  H   10.388999   6.963552   9.498374   7.934286   4.548777
    37  H    9.471872   6.133274   8.129674   6.114612   5.794818
    38  H    9.721388   8.147854   7.652792   5.829522   7.514272
    39  H    8.672606   7.796681   6.431550   4.845777   7.931751
    40  H   10.432455   9.381607   8.145962   6.405840   9.117486
    41  H    9.696446   8.633215   7.194502   5.075032   9.705628
    42  H   10.632351   8.947684   8.289999   6.009638   9.372275
    43  H    7.377486   5.467125   5.485239   3.593454   5.916928
    44  H    9.645130   7.821220   7.329389   4.795974   9.745632
    45  H    8.294382   5.897615   6.416109   3.978572   8.631674
    46  O    6.491650   2.748366   5.959755   4.750869   6.067766
    47  H    6.281118   2.844738   5.867519   4.826063   6.869590
    48  H    7.293935   3.395289   6.890740   5.668799   5.983210
    49  Cu   6.260697   3.077153   5.059689   3.362892   5.547879
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.772028   0.000000
    33  H    2.499057   3.096642   0.000000
    34  H    2.499372   2.559423   1.756123   0.000000
    35  H    4.385093   3.945603   3.080453   4.049712   0.000000
    36  H    4.647717   3.704190   3.667497   2.565830   4.216962
    37  H    6.541522   5.321369   5.342460   4.844610   4.255501
    38  H    8.347832   6.586317   8.551690   7.784631   7.130163
    39  H    9.021820   7.306580   9.292609   8.799418   7.416480
    40  H    9.986802   8.220468  10.287881   9.538160   8.719092
    41  H   10.841715   9.154093  10.627816  10.158439   8.538580
    42  H   10.295454   8.598081   9.995859   9.305946   8.294916
    43  H    7.169358   5.584662   6.926498   6.674227   4.822632
    44  H   10.937644   9.437934  10.064938   9.791961   7.841612
    45  H    9.945863   8.720509   8.650303   8.755713   6.198406
    46  O    7.465785   6.885799   5.732417   6.593833   3.127175
    47  H    8.311211   7.787841   6.567938   7.523355   3.948916
    48  H    7.216737   6.772525   5.246965   6.129017   3.079507
    49  Cu   7.019130   6.001370   5.815569   6.263288   3.022741
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.564639   0.000000
    38  H    6.018599   4.886169   0.000000
    39  H    7.262458   5.930606   1.784249   0.000000
    40  H    7.765670   6.488967   1.766723   1.767100   0.000000
    41  H    8.174844   6.216283   3.094663   2.537308   2.489734
    42  H    7.109265   5.244806   2.536481   3.093950   2.488297
    43  H    5.151325   3.638185   2.710088   2.737173   4.027331
    44  H    7.603163   5.146073   4.754858   4.741819   5.002579
    45  H    6.846998   4.347331   5.984192   5.979196   6.772995
    46  O    5.826403   4.496994   7.804573   7.875362   9.144075
    47  H    6.799355   5.381654   8.508918   8.440833   9.747998
    48  H    5.437757   4.357232   8.189919   8.445701   9.623181
    49  Cu   5.102999   3.430408   5.809216   5.829011   7.121536
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759227   0.000000
    43  H    3.832777   3.813797   0.000000
    44  H    2.877594   2.899900   4.227925   0.000000
    45  H    4.947752   4.954772   4.258716   2.556642   0.000000
    46  O    8.097346   8.030197   5.250380   6.506221   4.188530
    47  H    8.515744   8.583069   5.919978   6.799981   4.361236
    48  H    8.681003   8.436613   5.753164   7.004845   4.700817
    49  Cu   6.211806   6.194080   3.211360   5.065997   3.274663
                   46         47         48         49
    46  O    0.000000
    47  H    0.981680   0.000000
    48  H    0.976653   1.623968   0.000000
    49  Cu   2.049067   2.730721   2.683244   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.671267   -2.053432    2.069421
      2          6           0       -4.360952   -2.849395    0.769945
      3          6           0       -2.973031   -2.575062    0.259075
      4          6           0       -2.468480   -1.524686   -0.488727
      5          7           0       -1.850470   -3.352538    0.576205
      6          6           0       -0.725976   -2.783450    0.051844
      7          7           0       -1.068415   -1.662012   -0.607372
      8          6           0       -2.015892    4.418422    2.167508
      9          6           0       -1.529658    4.834964    0.751927
     10          6           0       -0.690791    3.767040    0.103094
     11          6           0       -1.020033    2.493557   -0.328454
     12          7           0        0.689535    3.868399   -0.119636
     13          6           0        1.163638    2.705049   -0.656501
     14          7           0        0.141679    1.841436   -0.795246
     15          6           0        4.318754   -0.836426    2.978560
     16          6           0        4.760012   -1.315879    1.578522
     17          6           0        3.691185   -1.155727    0.529530
     18          6           0        2.402364   -0.644882    0.588216
     19          7           0        3.863358   -1.543597   -0.809597
     20          6           0        2.730108   -1.270465   -1.519427
     21          7           0        1.820040   -0.719827   -0.691450
     22          1           0       -5.685975   -2.283491    2.409578
     23          1           0       -4.608734   -0.972188    1.895365
     24          1           0       -3.978780   -2.314381    2.878639
     25          1           0       -5.087334   -2.577808   -0.004632
     26          1           0       -4.489518   -3.923820    0.952082
     27          1           0       -3.011994   -0.718278   -0.951049
     28          1           0       -1.875931   -4.218433    1.106013
     29          1           0        0.269718   -3.181229    0.156818
     30          1           0       -2.639900    3.517826    2.124204
     31          1           0       -2.616494    5.223390    2.602858
     32          1           0       -1.173242    4.223185    2.840967
     33          1           0       -2.400626    5.045579    0.119499
     34          1           0       -0.959503    5.770516    0.813474
     35          1           0       -1.991858    2.025989   -0.332357
     36          1           0        1.249550    4.691934    0.078471
     37          1           0        2.194546    2.523245   -0.912055
     38          1           0        4.063060    0.230421    2.977195
     39          1           0        3.456777   -1.406504    3.346576
     40          1           0        5.135788   -0.977528    3.692332
     41          1           0        5.057921   -2.372874    1.631817
     42          1           0        5.655847   -0.758681    1.268850
     43          1           0        1.881784   -0.236331    1.438118
     44          1           0        4.706306   -1.959340   -1.194118
     45          1           0        2.608060   -1.473489   -2.571699
     46          8           0       -1.204364    0.248456   -2.781736
     47          1           0       -1.553514   -0.448432   -3.378507
     48          1           0       -1.253359    1.135958   -3.186447
     49         29           0       -0.005092   -0.097713   -1.156746
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1909724      0.1729008      0.1187510
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2219.8353338660 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13196 LenP2D=   51893.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.58D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999486   -0.000677   -0.000857    0.032034 Ang=  -3.67 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.58688005     A.U. after   18 cycles
            NFock= 18  Conv=0.40D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13196 LenP2D=   51893.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000299482    0.000319273   -0.000042623
      3        6           0.000526406    0.001079881   -0.000739904
      4        6           0.000581203   -0.000922460   -0.001705567
      5        7           0.001197685   -0.002248096    0.001544510
      6        6          -0.000089129   -0.000865362   -0.000355592
      7        7          -0.002428759    0.001791967    0.001222926
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000118711   -0.000105146    0.000016697
     10        6           0.000791002   -0.000650587   -0.000283159
     11        6           0.000304861   -0.000064151   -0.001836267
     12        7           0.000815045    0.002558305    0.000081999
     13        6          -0.000573866   -0.000224403    0.001042659
     14        7          -0.001625372   -0.001870136    0.000982771
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000105316   -0.000081457   -0.000026381
     17        6          -0.000399429   -0.000389430    0.000812635
     18        6           0.001016636    0.000180745   -0.002381403
     19        7           0.001720585    0.000279674   -0.000439859
     20        6           0.000003590    0.000117989    0.001635350
     21        7          -0.001243571    0.000797312    0.001955463
     22        1          -0.000301548   -0.000007245    0.000252096
     23        1           0.000096302   -0.000392715   -0.000036404
     24        1           0.000133757    0.000000515   -0.000013810
     25        1           0.000194628    0.000042979    0.000024729
     26        1           0.000089201   -0.000301477    0.000148616
     27        1          -0.000010886    0.001117253    0.000212441
     28        1           0.000032880    0.000427741   -0.000056659
     29        1          -0.000103792   -0.000022648    0.000013527
     30        1          -0.000007471    0.000036837   -0.000106050
     31        1          -0.000229675    0.000027684    0.000338881
     32        1           0.000089491    0.000071766   -0.000047569
     33        1           0.000109746    0.000083720   -0.000125452
     34        1           0.000170092    0.000136946    0.000315395
     35        1           0.000445005   -0.000461441    0.000299119
     36        1          -0.000149779   -0.000254205   -0.000039914
     37        1          -0.000162558   -0.000070794   -0.000229002
     38        1          -0.000112393   -0.000069307   -0.000009381
     39        1          -0.000066913    0.000112039   -0.000048978
     40        1           0.000220517   -0.000021905    0.000008282
     41        1           0.000080049   -0.000176055    0.000115520
     42        1           0.000072415    0.000164222   -0.000095592
     43        1          -0.000255099   -0.000060879   -0.000072394
     44        1          -0.000064326    0.000107071    0.000338369
     45        1          -0.000322358    0.000077031    0.000141426
     46        8          -0.001213064   -0.002276677   -0.003611368
     47        1           0.000472151    0.002643764    0.003554431
     48        1          -0.000500704    0.000613636   -0.000344522
     49       29           0.000838914   -0.001318163   -0.001334628
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003611368 RMS     0.000883622

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004153089 RMS     0.000500150
 Search for a local minimum.
 Step number  10 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10
 DE= -4.38D-04 DEPred=-2.99D-04 R= 1.47D+00
 TightC=F SS=  1.41D+00  RLast= 3.22D-01 DXNew= 2.1953D+00 9.6545D-01
 Trust test= 1.47D+00 RLast= 3.22D-01 DXMaxT set to 1.31D+00
 ITU=  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00150   0.00230   0.00230   0.00232   0.00712
     Eigenvalues ---    0.00757   0.00772   0.01374   0.01394   0.01468
     Eigenvalues ---    0.01545   0.01809   0.01819   0.01840   0.01850
     Eigenvalues ---    0.01887   0.01911   0.01956   0.01960   0.01984
     Eigenvalues ---    0.02032   0.02124   0.02127   0.02140   0.02239
     Eigenvalues ---    0.02270   0.02288   0.02297   0.02372   0.02903
     Eigenvalues ---    0.03681   0.03924   0.04077   0.04312   0.05297
     Eigenvalues ---    0.05311   0.05315   0.05352   0.05369   0.05380
     Eigenvalues ---    0.05574   0.05576   0.05576   0.05617   0.07118
     Eigenvalues ---    0.09280   0.09315   0.09473   0.09536   0.09932
     Eigenvalues ---    0.11938   0.12700   0.12791   0.12904   0.12983
     Eigenvalues ---    0.13374   0.14346   0.15329   0.15962   0.15997
     Eigenvalues ---    0.15998   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16003   0.16009   0.16029
     Eigenvalues ---    0.16125   0.16515   0.17430   0.21934   0.22007
     Eigenvalues ---    0.22624   0.22668   0.22776   0.23118   0.23368
     Eigenvalues ---    0.23509   0.23546   0.24627   0.24856   0.24995
     Eigenvalues ---    0.27162   0.27275   0.28044   0.30452   0.31745
     Eigenvalues ---    0.31904   0.32051   0.33689   0.33711   0.33783
     Eigenvalues ---    0.33811   0.33913   0.33943   0.34021   0.34024
     Eigenvalues ---    0.34090   0.34093   0.34140   0.34170   0.34220
     Eigenvalues ---    0.34268   0.34502   0.36143   0.36206   0.36287
     Eigenvalues ---    0.36342   0.36351   0.36381   0.39436   0.40158
     Eigenvalues ---    0.40586   0.42680   0.42894   0.43060   0.45408
     Eigenvalues ---    0.45426   0.45527   0.45541   0.45623   0.46848
     Eigenvalues ---    0.47832   0.49420   0.49541   0.49837   0.53839
     Eigenvalues ---    0.54487   0.54644   0.663001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8
 RFO step:  Lambda=-1.45566128D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    2.33168   -1.65184    0.32016
 Iteration  1 RMS(Cart)=  0.11957372 RMS(Int)=  0.00685049
 Iteration  2 RMS(Cart)=  0.01200963 RMS(Int)=  0.00051589
 Iteration  3 RMS(Cart)=  0.00003787 RMS(Int)=  0.00051573
 New curvilinear step failed, DQL= 5.69D-04 SP=-1.08D-04.
 ITry= 1 IFail=1 DXMaxC= 7.34D-01 DCOld= 1.00D+10 DXMaxT= 1.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11530596 RMS(Int)=  0.00634688
 Iteration  2 RMS(Cart)=  0.01067064 RMS(Int)=  0.00047513
 New curvilinear step failed, DQL= 5.81D-04 SP=-3.31D-02.
 ITry= 2 IFail=1 DXMaxC= 7.03D-01 DCOld= 1.00D+10 DXMaxT= 1.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10996878 RMS(Int)=  0.00579685
 Iteration  2 RMS(Cart)=  0.00970269 RMS(Int)=  0.00043715
 New curvilinear step failed, DQL= 4.79D-04 SP=-6.05D-02.
 ITry= 3 IFail=1 DXMaxC= 6.73D-01 DCOld= 1.00D+10 DXMaxT= 1.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10463926 RMS(Int)=  0.00527113
 Iteration  2 RMS(Cart)=  0.00878223 RMS(Int)=  0.00040116
 New curvilinear step failed, DQL= 3.92D-04 SP=-8.60D-02.
 ITry= 4 IFail=1 DXMaxC= 6.41D-01 DCOld= 1.00D+10 DXMaxT= 1.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09932240 RMS(Int)=  0.00477002
 Iteration  2 RMS(Cart)=  0.00790919 RMS(Int)=  0.00036716
 New curvilinear step failed, DQL= 3.18D-04 SP=-1.09D-01.
 ITry= 5 IFail=1 DXMaxC= 6.10D-01 DCOld= 1.00D+10 DXMaxT= 1.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09402410 RMS(Int)=  0.00429374
 Iteration  2 RMS(Cart)=  0.00708366 RMS(Int)=  0.00033513
 New curvilinear step failed, DQL= 2.56D-04 SP=-1.31D-01.
 ITry= 6 IFail=1 DXMaxC= 5.79D-01 DCOld= 1.00D+10 DXMaxT= 1.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08875155 RMS(Int)=  0.00384255
 Iteration  2 RMS(Cart)=  0.00630556 RMS(Int)=  0.00030507
 New curvilinear step failed, DQL= 2.03D-04 SP=-1.50D-01.
 ITry= 7 IFail=1 DXMaxC= 5.48D-01 DCOld= 1.00D+10 DXMaxT= 1.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08351356 RMS(Int)=  0.00341668
 Iteration  2 RMS(Cart)=  0.00557488 RMS(Int)=  0.00027700
 New curvilinear step failed, DQL= 1.59D-04 SP=-1.66D-01.
 ITry= 8 IFail=1 DXMaxC= 5.16D-01 DCOld= 1.00D+10 DXMaxT= 1.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07832105 RMS(Int)=  0.00301635
 Iteration  2 RMS(Cart)=  0.00489157 RMS(Int)=  0.00025090
 New curvilinear step failed, DQL= 1.24D-04 SP=-1.80D-01.
 ITry= 9 IFail=1 DXMaxC= 4.85D-01 DCOld= 1.00D+10 DXMaxT= 1.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07318780 RMS(Int)=  0.00264179
 Iteration  2 RMS(Cart)=  0.00425556 RMS(Int)=  0.00022681
 New curvilinear step failed, DQL= 9.44D-05 SP=-1.91D-01.
 ITry=10 IFail=1 DXMaxC= 4.53D-01 DCOld= 1.00D+10 DXMaxT= 1.31D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.02466886 RMS(Int)=  0.03035262 XScale=  4.99960485
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.02467369 RMS(Int)=  0.02281609 XScale=  2.49879281
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.02471434 RMS(Int)=  0.01540023 XScale=  1.66479222
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.02487422 RMS(Int)=  0.00827976 XScale=  1.24738528
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.02553324 RMS(Int)=  0.00266741 XScale=  0.99519641
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00510665 RMS(Int)=  0.00680423 XScale=  1.18755047
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00513556 RMS(Int)=  0.00532071 XScale=  1.13312715
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00517604 RMS(Int)=  0.00381613 XScale=  1.08341374
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00524131 RMS(Int)=  0.00226340 XScale=  1.03786380
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00540342 RMS(Int)=  0.00074087 XScale=  0.99627951
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00108068 RMS(Int)=  0.00189640 XScale=  1.02938379
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00108471 RMS(Int)=  0.00152046 XScale=  1.02111577
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00109023 RMS(Int)=  0.00113668 XScale=  1.01310584
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00109959 RMS(Int)=  0.00075871 XScale=  1.00546687
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00112819 RMS(Int)=  0.00049992 XScale=  0.99861358
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00022564 RMS(Int)=  0.00068158 XScale=  1.00410232
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00022631 RMS(Int)=  0.00061098 XScale=  1.00279063
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00022739 RMS(Int)=  0.00055095 XScale=  1.00155391
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00022962 RMS(Int)=  0.00050769 XScale=  1.00043899
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00023742 RMS(Int)=  0.00049011 XScale=  0.99959611
 RedQX1 iteration     4 Try  6 RMS(Cart)=  0.00005349 RMS(Int)=  0.00048957 XScale=  0.99992335
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00000221 RMS(Int)=  0.00048954 XScale=  0.99993047
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00004381 RMS(Int)=  0.00005957 XScale=  5.05946222
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00004367 RMS(Int)=  0.00004538 XScale=  2.53053732
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00004349 RMS(Int)=  0.00003155 XScale=  1.68757357
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00004324 RMS(Int)=  0.00001888 XScale=  1.26608804
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00004278 RMS(Int)=  0.00001190 XScale=  1.01314380
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000191 RMS(Int)=  0.00001189 XScale=  1.01318562
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20993   0.00027   0.00000   0.00000   0.00000  -5.20992
    Y1       -5.52921  -0.00032   0.00000   0.00000  -0.00001  -5.52922
    Z1        5.76084   0.00028   0.00000   0.00000   0.00000   5.76084
    X8       -3.00086   0.00022  -0.00001   0.00000  -0.00001  -3.00087
    Y8        7.49966   0.00007   0.00001   0.00000   0.00002   7.49968
    Z8        5.36565   0.00017   0.00000   0.00000   0.00000   5.36565
   X15       10.88575   0.00018   0.00000   0.00000   0.00001  10.88576
   Y15        0.42122   0.00018   0.00000   0.00000  -0.00001   0.42121
   Z15        4.21897   0.00063   0.00000   0.00000   0.00000   4.21897
    R1        2.93881  -0.00006  -0.00041  -0.00070  -0.00085   2.93796
    R2        2.06860   0.00036   0.00006   0.00015   0.00022   2.06881
    R3        2.07293  -0.00040   0.00012  -0.00025  -0.00013   2.07280
    R4        2.07222   0.00010  -0.00036  -0.00012  -0.00048   2.07173
    R5        2.84250  -0.00015   0.00104   0.00002   0.00103   2.84353
    R6        2.07126  -0.00017   0.00021   0.00007   0.00028   2.07154
    R7        2.07362   0.00033   0.00006   0.00036   0.00042   2.07404
    R8        2.61648   0.00037   0.00072   0.00033   0.00042   2.61690
    R9        2.64911   0.00080  -0.00136   0.00050  -0.00057   2.64854
   R10        2.66787  -0.00184   0.00233  -0.00144   0.00057   2.66845
   R11        2.03481   0.00063  -0.00001   0.00033   0.00032   2.03513
   R12        2.57953  -0.00010  -0.00027  -0.00007   0.00008   2.57961
   R13        1.91890  -0.00038   0.00013  -0.00006   0.00006   1.91897
   R14        2.54198   0.00145  -0.00027   0.00074   0.00046   2.54244
   R15        2.03587  -0.00010  -0.00004  -0.00010  -0.00014   2.03573
   R16        3.72209  -0.00022   0.00883   0.00052   0.00898   3.73107
   R17        2.93596   0.00002  -0.00119  -0.00070  -0.00170   2.93425
   R18        2.07210  -0.00004   0.00001   0.00024   0.00021   2.07231
   R19        2.06856   0.00033  -0.00014   0.00019   0.00005   2.06861
   R20        2.07158   0.00006  -0.00015  -0.00039  -0.00057   2.07101
   R21        2.84411   0.00020   0.00048   0.00127   0.00092   2.84503
   R22        2.07260  -0.00005   0.00059   0.00047   0.00102   2.07362
   R23        2.07364   0.00018   0.00006   0.00017   0.00019   2.07383
   R24        2.61602   0.00080   0.00032   0.00124   0.00066   2.61668
   R25        2.64911   0.00009  -0.00072   0.00006  -0.00051   2.64860
   R26        2.66761  -0.00176   0.00037  -0.00146  -0.00194   2.66567
   R27        2.03800  -0.00001  -0.00006  -0.00002  -0.00009   2.03791
   R28        2.58166   0.00037  -0.00076   0.00029  -0.00031   2.58135
   R29        1.91886  -0.00030   0.00008  -0.00004   0.00004   1.91890
   R30        2.54200   0.00070   0.00046   0.00055   0.00098   2.54297
   R31        2.03629  -0.00005  -0.00006  -0.00024  -0.00030   2.03599
   R32        3.73790  -0.00078   0.00304  -0.00190   0.00021   3.73811
   R33        2.91820  -0.00066   0.00005  -0.00069  -0.00047   2.91773
   R34        2.07315  -0.00001  -0.00001   0.00014   0.00014   2.07328
   R35        2.07305  -0.00006  -0.00027  -0.00012  -0.00039   2.07266
   R36        2.06744   0.00020   0.00013   0.00008   0.00020   2.06764
   R37        2.84617  -0.00029  -0.00036   0.00033  -0.00024   2.84593
   R38        2.07769   0.00019   0.00003   0.00006   0.00010   2.07779
   R39        2.07774   0.00019   0.00028   0.00011   0.00039   2.07813
   R40        2.62221   0.00011  -0.00028   0.00072  -0.00013   2.62207
   R41        2.65461  -0.00078  -0.00060  -0.00047  -0.00089   2.65372
   R42        2.66060  -0.00076   0.00097  -0.00041   0.00018   2.66078
   R43        2.03552   0.00002   0.00013  -0.00013  -0.00001   2.03551
   R44        2.57912   0.00076  -0.00025   0.00065   0.00072   2.57984
   R45        1.91904  -0.00026   0.00017  -0.00009   0.00008   1.91912
   R46        2.54726  -0.00030   0.00030  -0.00010   0.00024   2.54749
   R47        2.03827  -0.00007   0.00018  -0.00007   0.00011   2.03838
   R48        3.74844   0.00053  -0.00239   0.00239  -0.00034   3.74811
   R49        1.85511  -0.00415   0.00071  -0.00321  -0.00251   1.85260
   R50        1.84561   0.00082  -0.00134  -0.00070  -0.00204   1.84357
   R51        3.87218   0.00123  -0.02854  -0.01157  -0.04011   3.83207
    A1        1.91458   0.00027  -0.00063  -0.00018  -0.00081   1.91378
    A2        1.93964  -0.00017   0.00067   0.00046   0.00113   1.94077
    A3        1.94854  -0.00011  -0.00050  -0.00057  -0.00107   1.94747
    A4        1.88526  -0.00005  -0.00057  -0.00037  -0.00093   1.88433
    A5        1.88184  -0.00001   0.00081   0.00073   0.00154   1.88338
    A6        1.89194   0.00008   0.00023  -0.00006   0.00017   1.89211
    A7        1.95473   0.00028   0.00296   0.00064   0.00332   1.95804
    A8        1.90863  -0.00013   0.00036  -0.00131  -0.00108   1.90755
    A9        1.91673  -0.00003  -0.00189   0.00068  -0.00094   1.91579
   A10        1.90317  -0.00016   0.00211   0.00035   0.00254   1.90571
   A11        1.92097  -0.00004  -0.00292  -0.00039  -0.00322   1.91774
   A12        1.85695   0.00008  -0.00076  -0.00001  -0.00081   1.85615
   A13        2.28900  -0.00052   0.00170  -0.00160  -0.00079   2.28821
   A14        2.16626  -0.00061   0.00019  -0.00105   0.00011   2.16638
   A15        1.82462   0.00112  -0.00074   0.00168   0.00078   1.82541
   A16        1.91026  -0.00041   0.00048  -0.00067   0.00005   1.91030
   A17        2.23457   0.00072  -0.00442   0.00079  -0.00372   2.23085
   A18        2.13807  -0.00029   0.00405  -0.00005   0.00391   2.14198
   A19        1.91936  -0.00147   0.00095  -0.00190  -0.00108   1.91827
   A20        2.17838   0.00083   0.00010   0.00102   0.00115   2.17953
   A21        2.18534   0.00064  -0.00093   0.00061  -0.00029   2.18506
   A22        1.90298   0.00049   0.00070   0.00112   0.00142   1.90440
   A23        2.17730  -0.00028  -0.00049  -0.00060  -0.00092   2.17638
   A24        2.20291  -0.00021  -0.00021  -0.00050  -0.00054   2.20237
   A25        1.86750   0.00028  -0.00152   0.00014  -0.00122   1.86628
   A26        2.07323   0.00034  -0.00002   0.00136  -0.00045   2.07279
   A27        2.29344  -0.00057   0.00439   0.00276   0.00840   2.30185
   A28        1.94156  -0.00019   0.00053   0.00085   0.00137   1.94293
   A29        1.91445   0.00039  -0.00006   0.00143   0.00139   1.91584
   A30        1.94650  -0.00017   0.00002  -0.00246  -0.00244   1.94406
   A31        1.88331  -0.00010  -0.00162  -0.00115  -0.00277   1.88054
   A32        1.89170   0.00014   0.00029   0.00080   0.00109   1.89279
   A33        1.88430  -0.00006   0.00079   0.00055   0.00134   1.88565
   A34        1.95735   0.00008  -0.00047  -0.00055  -0.00301   1.95433
   A35        1.90534  -0.00005   0.00071  -0.00047   0.00072   1.90606
   A36        1.91781  -0.00009  -0.00074  -0.00053  -0.00065   1.91716
   A37        1.90741  -0.00011   0.00410   0.00117   0.00588   1.91329
   A38        1.91722   0.00011  -0.00269   0.00001  -0.00206   1.91516
   A39        1.85588   0.00006  -0.00086   0.00042  -0.00070   1.85518
   A40        2.28442  -0.00044   0.00293  -0.00046   0.00120   2.28561
   A41        2.17245  -0.00027  -0.00201  -0.00041  -0.00149   2.17096
   A42        1.82468   0.00072  -0.00051   0.00109   0.00084   1.82553
   A43        1.90956   0.00009   0.00005  -0.00014  -0.00013   1.90943
   A44        2.23227   0.00037  -0.00099   0.00122   0.00032   2.23258
   A45        2.14135  -0.00045   0.00074  -0.00105  -0.00023   2.14113
   A46        1.92045  -0.00146   0.00105  -0.00205  -0.00129   1.91916
   A47        2.17814   0.00070  -0.00102   0.00086  -0.00004   2.17810
   A48        2.18451   0.00076   0.00001   0.00127   0.00141   2.18592
   A49        1.90031   0.00096  -0.00044   0.00172   0.00086   1.90117
   A50        2.17594  -0.00033  -0.00032  -0.00002  -0.00012   2.17582
   A51        2.20689  -0.00063   0.00069  -0.00167  -0.00075   2.20613
   A52        1.86976  -0.00030  -0.00017  -0.00064  -0.00036   1.86940
   A53        2.04009   0.00071   0.00515   0.00412   0.00746   2.04755
   A54        2.35268  -0.00041  -0.00458  -0.00417  -0.00751   2.34517
   A55        1.94701   0.00000   0.00029  -0.00036  -0.00007   1.94694
   A56        1.94693   0.00003   0.00063   0.00012   0.00075   1.94767
   A57        1.91565  -0.00013  -0.00086   0.00003  -0.00083   1.91481
   A58        1.89931  -0.00008  -0.00010  -0.00028  -0.00038   1.89893
   A59        1.87580   0.00010  -0.00022   0.00034   0.00012   1.87592
   A60        1.87644   0.00008   0.00023   0.00018   0.00041   1.87685
   A61        1.97757  -0.00049   0.00127   0.00023   0.00086   1.97843
   A62        1.90918   0.00006   0.00128  -0.00081   0.00080   1.90998
   A63        1.90797   0.00014  -0.00106  -0.00009  -0.00113   1.90684
   A64        1.90527   0.00023  -0.00010   0.00128   0.00136   1.90663
   A65        1.90514   0.00012  -0.00148  -0.00071  -0.00199   1.90316
   A66        1.85468  -0.00002   0.00001   0.00010   0.00003   1.85471
   A67        2.30341   0.00063   0.00092   0.00169   0.00171   2.30512
   A68        2.15029  -0.00052  -0.00110  -0.00158  -0.00183   2.14846
   A69        1.82948  -0.00012   0.00018  -0.00011  -0.00002   1.82946
   A70        1.90299   0.00107  -0.00036   0.00160   0.00136   1.90436
   A71        2.24195  -0.00027  -0.00058  -0.00008  -0.00079   2.24116
   A72        2.13820  -0.00080   0.00089  -0.00132  -0.00055   2.13765
   A73        1.91640  -0.00082   0.00054  -0.00137  -0.00102   1.91539
   A74        2.18430   0.00017   0.00011   0.00032   0.00047   2.18477
   A75        2.18247   0.00065  -0.00067   0.00117   0.00054   2.18301
   A76        1.89957   0.00113  -0.00039   0.00236   0.00168   1.90125
   A77        2.16963  -0.00021  -0.00073  -0.00029  -0.00088   2.16875
   A78        2.21398  -0.00093   0.00112  -0.00206  -0.00080   2.21318
   A79        1.87632  -0.00127   0.00001  -0.00228  -0.00218   1.87414
   A80        2.18593   0.00146  -0.00349  -0.00014  -0.00507   2.18086
   A81        2.22087  -0.00020   0.00347   0.00238   0.00718   2.22806
   A82        1.95556   0.00012   0.01347   0.00376   0.01702   1.97258
   A83        2.17770  -0.00045  -0.00281  -0.00011  -0.00312   2.17458
   A84        2.10773   0.00054  -0.00093   0.00078  -0.00036   2.10737
   A85        2.44601  -0.00011   0.01553   0.01640   0.02972   2.47573
   A86        1.75404   0.00011  -0.00927  -0.00623  -0.01403   1.74000
   A87        1.61021  -0.00030   0.00177  -0.00250  -0.00231   1.60790
   A88        1.76840  -0.00042  -0.01907  -0.01603  -0.03477   1.73363
   A89        1.59354  -0.00007  -0.00292  -0.00487  -0.00585   1.58769
   A90        2.46153   0.00121   0.03451   0.03223   0.06705   2.52858
    D1       -3.13763  -0.00011   0.00082  -0.00190  -0.00116  -3.13879
    D2        1.03385   0.00000  -0.00401  -0.00185  -0.00579   1.02806
    D3       -0.99771   0.00000  -0.00222  -0.00147  -0.00367  -1.00138
    D4        1.06198  -0.00012   0.00152  -0.00161  -0.00018   1.06180
    D5       -1.04972   0.00000  -0.00331  -0.00157  -0.00482  -1.05454
    D6       -3.08129  -0.00001  -0.00152  -0.00119  -0.00270  -3.08398
    D7       -1.05269  -0.00001   0.00110  -0.00146  -0.00044  -1.05314
    D8        3.11879   0.00010  -0.00373  -0.00142  -0.00508   3.11371
    D9        1.08723   0.00009  -0.00194  -0.00104  -0.00295   1.08427
   D10       -1.41150   0.00020   0.03437   0.06287   0.09763  -1.31387
   D11        1.62883   0.00020   0.05086   0.04820   0.09937   1.72820
   D12        0.70335   0.00010   0.03817   0.06187   0.10017   0.80352
   D13       -2.53950   0.00010   0.05466   0.04720   0.10191  -2.43759
   D14        2.73417   0.00008   0.03682   0.06184   0.09884   2.83301
   D15       -0.50868   0.00008   0.05331   0.04717   0.10058  -0.40810
   D16        3.04546  -0.00018   0.00556   0.01340   0.01875   3.06421
   D17       -0.12138   0.00038   0.01724   0.01622   0.03340  -0.08798
   D18       -0.00957  -0.00012  -0.00854   0.02604   0.01728   0.00771
   D19        3.10678   0.00044   0.00313   0.02885   0.03192   3.13870
   D20       -3.05291  -0.00005  -0.00179  -0.02320  -0.02476  -3.07767
   D21        0.10376   0.00001  -0.00921  -0.00437  -0.01347   0.09029
   D22        0.00996  -0.00011   0.01116  -0.03474  -0.02348  -0.01352
   D23       -3.11655  -0.00005   0.00373  -0.01591  -0.01219  -3.12874
   D24        0.00591   0.00030   0.00301  -0.00849  -0.00519   0.00073
   D25       -2.84172   0.00028  -0.00605  -0.02132  -0.02702  -2.86874
   D26       -3.11210  -0.00024  -0.00759  -0.01113  -0.01881  -3.13091
   D27        0.32345  -0.00026  -0.01665  -0.02396  -0.04064   0.28281
   D28       -0.00666   0.00031  -0.00975   0.03091   0.02125   0.01458
   D29        3.13590   0.00007  -0.00431   0.01562   0.01107  -3.13622
   D30        3.11978   0.00025  -0.00227   0.01199   0.00993   3.12971
   D31       -0.02085   0.00000   0.00317  -0.00330  -0.00025  -0.02110
   D32        0.00049  -0.00037   0.00409  -0.01364  -0.00977  -0.00929
   D33        2.79670  -0.00009   0.01336   0.00100   0.01358   2.81028
   D34        3.14109  -0.00012  -0.00144   0.00193   0.00060  -3.14150
   D35       -0.34588   0.00016   0.00782   0.01658   0.02394  -0.32193
   D36        0.76069   0.00022   0.02164   0.00650   0.02891   0.78961
   D37        2.89431  -0.00050  -0.01202  -0.01657  -0.02901   2.86530
   D38       -0.89296   0.00071   0.02250   0.01487   0.03707  -0.85589
   D39       -2.00252  -0.00005   0.01158  -0.00940   0.00319  -1.99934
   D40        0.13110  -0.00077  -0.02209  -0.03247  -0.05474   0.07636
   D41        2.62701   0.00045   0.01243  -0.00103   0.01134   2.63836
   D42       -1.06374   0.00014  -0.01109   0.02330   0.01225  -1.05149
   D43        1.05276   0.00001  -0.00574   0.02410   0.01819   1.07096
   D44        3.08175   0.00000  -0.00679   0.02404   0.01740   3.09915
   D45        3.13718   0.00013  -0.00936   0.02327   0.01393  -3.13207
   D46       -1.02950   0.00000  -0.00402   0.02407   0.01988  -1.00962
   D47        0.99949  -0.00001  -0.00507   0.02401   0.01908   1.01857
   D48        1.05056   0.00006  -0.01033   0.02320   0.01290   1.06345
   D49       -3.11613  -0.00006  -0.00498   0.02400   0.01885  -3.09728
   D50       -1.08714  -0.00007  -0.00603   0.02394   0.01805  -1.06909
   D51        1.15347  -0.00028  -0.09108  -0.09849  -0.18989   0.96358
   D52       -1.91676  -0.00033  -0.09986  -0.10338  -0.20316  -2.11991
   D53       -0.96184  -0.00019  -0.09448  -0.09834  -0.19287  -1.15471
   D54        2.25112  -0.00024  -0.10326  -0.10323  -0.20613   2.04498
   D55       -2.99168  -0.00026  -0.09427  -0.09953  -0.19424   3.09727
   D56        0.22128  -0.00030  -0.10305  -0.10443  -0.20750   0.01377
   D57       -3.07617   0.00018  -0.00576   0.00041  -0.00438  -3.08055
   D58        0.06833  -0.00029  -0.00562  -0.01149  -0.01698   0.05135
   D59        0.00466   0.00020   0.00162   0.00454   0.00685   0.01150
   D60       -3.13403  -0.00027   0.00176  -0.00736  -0.00575  -3.13978
   D61        3.08268  -0.00011   0.00616  -0.00347   0.00181   3.08448
   D62       -0.07231  -0.00008   0.00941   0.00374   0.01277  -0.05954
   D63       -0.00320  -0.00011  -0.00085  -0.00725  -0.00858  -0.01178
   D64        3.12500  -0.00009   0.00240  -0.00003   0.00238   3.12738
   D65       -0.00453  -0.00021  -0.00184  -0.00028  -0.00277  -0.00730
   D66        2.95230  -0.00027  -0.00069  -0.00393  -0.00563   2.94668
   D67        3.13434   0.00023  -0.00202   0.01089   0.00903  -3.13981
   D68       -0.19201   0.00017  -0.00087   0.00723   0.00618  -0.18583
   D69        0.00048  -0.00002  -0.00027   0.00739   0.00720   0.00767
   D70       -3.13150  -0.00006   0.00406   0.00415   0.00878  -3.12272
   D71       -3.12766  -0.00004  -0.00352   0.00014  -0.00381  -3.13147
   D72        0.02355  -0.00008   0.00081  -0.00309  -0.00222   0.02133
   D73        0.00243   0.00014   0.00127  -0.00431  -0.00269  -0.00026
   D74       -2.90615   0.00003  -0.00186  -0.00115  -0.00176  -2.90791
   D75        3.13419   0.00018  -0.00318  -0.00099  -0.00431   3.12988
   D76        0.22561   0.00008  -0.00631   0.00217  -0.00338   0.22223
   D77       -0.44126  -0.00018  -0.03975  -0.01272  -0.05190  -0.49316
   D78       -2.57047   0.00037  -0.00911   0.00728  -0.00031  -2.57078
   D79        1.21841  -0.00076  -0.03907  -0.02039  -0.05911   1.15930
   D80        2.45032  -0.00019  -0.03706  -0.01670  -0.05391   2.39641
   D81        0.32111   0.00037  -0.00641   0.00330  -0.00232   0.31879
   D82       -2.17319  -0.00077  -0.03637  -0.02437  -0.06112  -2.23431
   D83       -1.06342   0.00007   0.00185   0.00264   0.00456  -1.05885
   D84        3.08974   0.00007   0.00018   0.00143   0.00163   3.09137
   D85        1.06557  -0.00002   0.00004   0.00182   0.00178   1.06734
   D86        1.06477  -0.00001   0.00237   0.00211   0.00456   1.06933
   D87       -1.06525  -0.00001   0.00071   0.00090   0.00163  -1.06363
   D88       -3.08943  -0.00010   0.00057   0.00129   0.00177  -3.08766
   D89       -3.14054   0.00003   0.00250   0.00242   0.00500  -3.13554
   D90        1.01262   0.00003   0.00084   0.00121   0.00206   1.01469
   D91       -1.01155  -0.00006   0.00070   0.00160   0.00221  -1.00934
   D92        0.01714   0.00004   0.00309   0.01282   0.01568   0.03282
   D93       -3.12441  -0.00008   0.00061  -0.00576  -0.00552  -3.12993
   D94        2.14935  -0.00005   0.00552   0.01286   0.01830   2.16765
   D95       -0.99220  -0.00017   0.00304  -0.00572  -0.00290  -0.99511
   D96       -2.11342   0.00011   0.00466   0.01329   0.01799  -2.09543
   D97        1.02822  -0.00001   0.00218  -0.00529  -0.00321   1.02500
   D98        3.13626   0.00013  -0.01137   0.01570   0.00391   3.14017
   D99        0.00419  -0.00006  -0.00360  -0.00864  -0.01231  -0.00812
   D100      -0.00536   0.00023  -0.00923   0.03178   0.02228   0.01692
   D101      -3.13744   0.00005  -0.00146   0.00744   0.00606  -3.13138
   D102      -3.13683  -0.00014   0.01197  -0.01904  -0.00670   3.13966
   D103      -0.00165   0.00001   0.00415   0.00178   0.00604   0.00439
   D104       0.00480  -0.00023   0.01007  -0.03333  -0.02298  -0.01818
   D105       3.13997  -0.00009   0.00224  -0.01251  -0.01024   3.12973
   D106       0.00411  -0.00016   0.00526  -0.01947  -0.01399  -0.00987
   D107      -3.12636  -0.00008   0.00603  -0.01549  -0.00902  -3.13538
   D108       3.13686   0.00001  -0.00196   0.00315   0.00108   3.13795
   D109       0.00639   0.00009  -0.00119   0.00712   0.00605   0.01244
   D110      -0.00239   0.00013  -0.00715   0.02237   0.01508   0.01269
   D111       3.14042   0.00009  -0.00585   0.01593   0.00985  -3.13292
   D112      -3.13758  -0.00001   0.00066   0.00158   0.00236  -3.13522
   D113       0.00523  -0.00005   0.00197  -0.00486  -0.00287   0.00236
   D114      -0.00103   0.00002   0.00118  -0.00186  -0.00073  -0.00176
   D115       3.12916  -0.00005   0.00035  -0.00595  -0.00598   3.12318
   D116       3.13931   0.00006  -0.00017   0.00479   0.00467  -3.13921
   D117      -0.01369  -0.00001  -0.00100   0.00069  -0.00058  -0.01427
   D118      -1.45460   0.00005  -0.00453  -0.01239  -0.01732  -1.47192
   D119       1.10135  -0.00027  -0.00429  -0.00689  -0.01153   1.08982
   D120       2.96057  -0.00028  -0.01452  -0.01821  -0.03349   2.92709
   D121       1.70031   0.00016  -0.00357  -0.00760  -0.01125   1.68907
   D122      -2.02693  -0.00017  -0.00333  -0.00209  -0.00546  -2.03238
   D123      -0.16770  -0.00017  -0.01356  -0.01341  -0.02741  -0.19511
   D124      -0.73528   0.00062   0.06814   0.06261   0.12935  -0.60593
   D125       3.09924   0.00076   0.05259   0.04679   0.10021  -3.08374
   D126       1.18109   0.00100   0.07146   0.06463   0.13673   1.31782
   D127       2.73925  -0.00022   0.02595   0.04494   0.06945   2.80870
   D128       0.29059  -0.00008   0.01039   0.02912   0.04030   0.33089
   D129      -1.62756   0.00015   0.02927   0.04696   0.07682  -1.55073
         Item               Value     Threshold  Converged?
 Maximum Force            0.004153     0.000450     NO 
 RMS     Force            0.000506     0.000300     NO 
 Maximum Displacement     0.734802     0.001800     NO 
 RMS     Displacement     0.123193     0.001200     NO 
 Predicted change in Energy=-4.884143D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756972   -2.925935    3.048505
      2          6           0       -2.491526   -3.677644    1.713752
      3          6           0       -1.341513   -3.083900    0.946188
      4          6           0       -1.249988   -1.923319    0.196283
      5          7           0       -0.039315   -3.602107    0.954999
      6          6           0        0.787063   -2.795099    0.227495
      7          7           0        0.080195   -1.752816   -0.245887
      8          6           0       -1.587991    3.968659    2.839382
      9          6           0       -1.259345    4.603477    1.460976
     10          6           0       -0.411575    3.695558    0.610340
     11          6           0       -0.610789    2.387764    0.201258
     12          7           0        0.850092    4.035834    0.103557
     13          6           0        1.386361    2.972245   -0.565122
     14          7           0        0.516029    1.946734   -0.523727
     15          6           0        5.760496    0.222895    2.232582
     16          6           0        5.999706   -0.157898    0.755523
     17          6           0        4.732358   -0.232417   -0.054607
     18          6           0        3.405275    0.008826    0.270848
     19          7           0        4.711753   -0.574520   -1.416429
     20          6           0        3.426276   -0.561122   -1.875903
     21          7           0        2.604953   -0.206712   -0.867375
     22          1           0       -3.597182   -3.392358    3.572923
     23          1           0       -3.012644   -1.874721    2.867610
     24          1           0       -1.884499   -2.960928    3.711429
     25          1           0       -3.394575   -3.643868    1.093233
     26          1           0       -2.296208   -4.738252    1.917567
     27          1           0       -2.038237   -1.231714   -0.048974
     28          1           0        0.239726   -4.463597    1.414520
     29          1           0        1.838334   -2.973017    0.073642
     30          1           0       -2.140745    3.028613    2.723821
     31          1           0       -2.211984    4.653082    3.422894
     32          1           0       -0.676785    3.766828    3.413863
     33          1           0       -2.195602    4.831937    0.936264
     34          1           0       -0.745463    5.562331    1.605427
     35          1           0       -1.466285    1.758144    0.387492
     36          1           0        1.295170    4.941444    0.217092
     37          1           0        2.356257    2.969174   -1.034249
     38          1           0        5.289091    1.209441    2.323182
     39          1           0        5.132662   -0.517133    2.743625
     40          1           0        6.716972    0.265761    2.762180
     41          1           0        6.518416   -1.126143    0.706737
     42          1           0        6.676295    0.577500    0.296442
     43          1           0        2.992619    0.307335    1.219979
     44          1           0        5.528697   -0.803350   -1.974628
     45          1           0        3.141124   -0.796501   -2.889215
     46          8           0       -0.982885    0.135409   -2.146391
     47          1           0       -1.395582   -0.628649   -2.601350
     48          1           0       -1.276066    0.995158   -2.502227
     49         29           0        0.634886    0.014373   -0.929707
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554700   0.000000
     3  C    2.539333   1.504730   0.000000
     4  C    3.378078   2.630928   1.384804   0.000000
     5  N    3.496517   2.568024   1.401548   2.204475   0.000000
     6  C    4.531600   3.706344   2.265118   2.215977   1.365072
     7  N    4.503192   3.762830   2.283436   1.412081   2.208232
     8  C    6.996119   7.781347   7.306403   6.466500   7.953980
     9  C    7.839336   8.376104   7.705032   6.648203   8.311203
    10  C    7.435705   7.740014   6.851177   5.696153   7.315277
    11  C    6.399087   6.527938   5.570276   4.358215   6.064096
    12  N    8.375552   8.559023   7.496917   6.319054   7.736546
    13  C    8.063129   8.028218   6.811920   5.612185   6.896769
    14  N    6.871410   6.759091   5.560430   4.314457   5.769286
    15  C    9.117462   9.142168   7.939032   7.609181   7.064040
    16  C    9.465685   9.241635   7.905146   7.482481   6.955008
    17  C    8.542505   8.196412   6.784132   6.221781   5.928151
    18  C    7.368955   7.102414   5.705527   5.040856   5.037072
    19  N    9.013692   8.444799   6.965701   6.321587   6.112496
    20  C    8.250739   7.590698   6.087727   5.293107   5.410353
    21  N    7.174854   6.684585   5.209781   4.351860   4.673533
    22  H    1.094768   2.181830   3.476050   4.366817   4.422210
    23  H    1.096879   2.203062   2.818981   3.200829   3.934797
    24  H    1.096314   2.207460   2.820729   3.719609   3.378420
    25  H    2.178314   1.096213   2.133131   2.892068   3.358366
    26  H    2.185364   1.097534   2.142872   3.461393   2.703873
    27  H    3.602962   3.048810   2.215031   1.076942   3.259204
    28  H    3.743596   2.857796   2.150167   3.186905   1.015475
    29  H    5.474382   4.683390   3.299251   3.264144   2.167512
    30  H    5.995148   6.790962   6.415728   5.630589   7.177129
    31  H    7.607804   8.508836   8.170231   7.388200   8.885895
    32  H    7.018102   7.848810   7.311892   6.561948   7.794459
    33  H    8.059857   8.550148   7.961787   6.861140   8.705345
    34  H    8.841906   9.404127   8.691788   7.633819   9.214587
    35  H    5.539627   5.688398   4.875767   3.692765   5.575894
    36  H    9.291523   9.532456   8.478786   7.321423   8.678572
    37  H    8.807173   8.673678   7.364465   6.201266   7.271699
    38  H    9.075602   9.208311   8.018341   7.556285   7.308544
    39  H    8.254793   8.317313   7.192636   7.014595   6.282165
    40  H   10.001226  10.072044   8.913879   8.651494   7.992103
    41  H    9.734267   9.418242   8.103618   7.825865   7.013976
    42  H   10.432374  10.206074   8.838171   8.312045   7.937394
    43  H    6.845096   6.797036   5.510003   4.901376   4.954450
    44  H    9.919151   9.283840   7.805887   7.205398   6.886110
    45  H    8.635887   7.824003   6.327444   5.483783   5.724037
    46  O    6.285392   5.631702   4.478460   3.130147   4.947521
    47  H    6.249141   5.396069   4.314651   3.086117   4.829962
    48  H    6.955478   6.409906   5.341775   3.974939   5.883605
    49  Cu   5.998023   5.513012   4.126067   2.928353   4.133472
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.345403   0.000000
     8  C    7.629631   6.710962   0.000000
     9  C    7.774844   6.716414   1.552741   0.000000
    10  C    6.611500   5.537124   2.535185   1.505527   0.000000
    11  C    5.368123   4.221587   3.227050   2.630000   1.384688
    12  N    6.832349   5.850070   3.665174   2.571873   1.401578
    13  C    5.852321   4.912656   4.629283   3.710223   2.266599
    14  N    4.808615   3.735480   4.452592   3.761553   2.281434
    15  C    6.153348   6.504772   8.270382   8.310417   7.265364
    16  C    5.865602   6.211859   8.885049   8.709889   7.481626
    17  C    4.712990   4.898043   8.122255   7.847507   6.506242
    18  C    3.836524   3.798231   6.870979   6.654765   5.317480
    19  N    4.799652   4.920354   8.856590   8.411012   6.970642
    20  C    4.047269   3.908113   8.239885   7.730646   6.247385
    21  N    3.347121   3.025077   6.982446   6.594841   5.148863
    22  H    5.547090   5.549280   7.665475   8.594136   8.316462
    23  H    4.717528   4.390259   6.014609   6.857093   6.548956
    24  H    4.393465   4.580383   6.990534   7.916791   7.489664
    25  H    4.353849   4.176523   8.016442   8.527200   7.937169
    26  H    4.017306   4.386417   8.784169   9.410179   8.740128
    27  H    3.240822   2.190451   5.965668   6.077506   5.230558
    28  H    2.119549   3.182882   8.744925   9.190277   8.224518
    29  H    1.077263   2.163803   8.220455   8.302022   7.058330
    30  H    6.979923   6.050934   1.096621   2.202689   2.810987
    31  H    8.641774   7.729784   1.094663   2.181536   3.474015
    32  H    7.440073   6.665828   1.095930   2.202981   2.816941
    33  H    8.220118   7.066520   2.176304   1.097313   2.140172
    34  H    8.607786   7.590814   2.184557   1.097425   2.141616
    35  H    5.082834   3.888394   3.303476   3.048133   2.217126
    36  H    7.753217   6.819357   4.016881   2.861296   2.149385
    37  H    6.105835   5.300865   5.617925   4.687182   3.300485
    38  H    6.379381   6.519791   7.427921   7.425960   6.450752
    39  H    5.514007   5.999294   8.080760   8.289968   7.282598
    40  H    7.138439   7.561080   9.093395   9.172270   8.198177
    41  H    5.988613   6.538418   9.809130   9.689736   8.442918
    42  H    6.786916   7.016625   9.287891   8.974352   7.749756
    43  H    3.933777   3.856838   6.083564   6.049306   4.841513
    44  H    5.594596   5.794499   9.828226   9.333524   7.887273
    45  H    4.387469   4.155840   8.825423   8.212676   6.711717
    46  O    4.166045   2.882264   6.318060   5.749188   4.538791
    47  H    4.178494   2.998311   7.125575   6.625420   5.475581
    48  H    5.106265   3.805506   6.121421   5.359779   4.210413
    49  Cu   3.042271   1.974398   5.897761   5.510295   4.125281
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204508   0.000000
    13  C    2.217559   1.365994   0.000000
    14  N    1.410612   2.206677   1.345684   0.000000
    15  C    7.028954   6.571401   5.875297   6.170356   0.000000
    16  C    7.105367   6.673153   5.729297   6.011378   1.543997
    17  C    5.956511   5.771912   4.661135   4.769298   2.548648
    18  C    4.668293   4.772184   3.681944   3.568554   3.072668
    19  N    6.302499   6.203076   4.935838   4.975715   3.879563
    20  C    5.413724   5.629119   4.285333   4.072746   4.789876
    21  N    4.267818   4.692701   3.417907   3.019773   4.444294
    22  H    7.327788   9.326992   9.081150   7.887137  10.120904
    23  H    5.571994   7.582570   7.391074   6.209364   9.042744
    24  H    6.523200   8.333632   8.011864   6.912613   8.412470
    25  H    6.702661   8.830316   8.329492   7.011576  10.003264
    26  H    7.521068   9.496022   8.898137   7.652296   9.466926
    27  H    3.898826   6.009390   5.446793   4.105142   8.254793
    28  H    7.009745   8.621572   7.779814   6.702647   7.287752
    29  H    5.895121   7.078242   5.996535   5.129258   5.500748
    30  H    3.019069   4.101876   4.822946   4.333067   8.398986
    31  H    4.251403   4.557993   5.628283   5.508374   9.198033
    32  H    3.496714   3.655386   4.551952   4.498907   7.442679
    33  H    3.004305   3.256291   4.306167   4.220061   9.285645
    34  H    3.473860   2.670506   3.995561   4.381461   8.439810
    35  H    1.078415   3.260996   3.243317   2.189852   7.614966
    36  H    3.186567   1.015438   2.120830   3.181849   6.801913
    37  H    3.266172   2.168156   1.077398   2.166208   5.459218
    38  H    6.379623   5.711388   5.165373   5.606301   1.097134
    39  H    6.920208   6.785269   6.095763   6.169240   1.096805
    40  H    8.047191   7.463378   6.841886   7.216270   1.094148
    41  H    7.964208   7.690236   6.689723   6.854580   2.173143
    42  H    7.509174   6.778047   5.870306   6.363675   2.170960
    43  H    4.283751   4.442806   3.587254   3.444072   2.948497
    44  H    7.253343   7.044566   5.779340   5.898722   4.336765
    45  H    5.810973   6.128374   4.762777   4.473477   5.842352
    46  O    3.274601   4.861624   4.020122   2.856690   8.040910
    47  H    4.191569   5.840973   4.985164   3.821435   8.677642
    48  H    3.113001   4.533913   3.840543   2.834002   8.516338
    49  Cu   2.909256   4.157655   3.073539   1.978122   6.026228
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505999   0.000000
    18  C    2.644575   1.387540   0.000000
    19  N    2.559252   1.404286   2.212258   0.000000
    20  C    3.702639   2.265175   2.221221   1.365192   0.000000
    21  N    3.763048   2.277522   1.408022   2.208020   1.348075
    22  H   10.511885   9.619014   8.456131  10.093179   9.329232
    23  H    9.414395   8.439286   7.174998   8.928036   8.104699
    24  H    8.874403   8.087681   6.974148   8.689098   8.073517
    25  H   10.025893   8.888339   7.762503   9.023960   8.052521
    26  H    9.547365   8.578622   7.599562   8.807027   8.036520
    27  H    8.149161   6.843945   5.592231   6.918397   5.800713
    28  H    7.221543   6.343891   5.597433   6.567969   6.017499
    29  H    5.070195   3.987820   3.374253   4.028603   3.484182
    30  H    8.960747   8.098982   6.774550   8.779577   8.064451
    31  H    9.883938   9.175238   7.940913   9.934032   9.330334
    32  H    8.188149   7.568558   6.376860   8.438920   7.971693
    33  H    9.596572   8.638642   7.421253   9.081657   8.282444
    34  H    8.884856   8.145019   7.060534   8.750644   8.186558
    35  H    7.716715   6.525409   5.177434   6.845700   5.868484
    36  H    6.958868   6.217469   5.365272   6.690836   6.261027
    37  H    5.124117   4.105574   3.401084   4.272258   3.783690
    38  H    2.198213   2.835980   3.033531   4.183363   4.923137
    39  H    2.198491   2.841022   3.061882   4.181687   4.924807
    40  H    2.172701   3.481546   4.152118   4.710388   5.746671
    41  H    1.099518   2.137380   3.342125   2.841857   4.068244
    42  H    1.099699   2.134969   3.320183   2.849649   4.071629
    43  H    3.078105   2.223194   1.077145   3.268599   3.244497
    44  H    2.844676   2.155598   3.195421   1.015552   2.118631
    45  H    4.675833   3.299275   3.271747   2.164544   1.078664
    46  O    7.567278   6.097119   5.011489   5.784959   4.472026
    47  H    8.135138   6.647897   5.630641   6.221455   4.876591
    48  H    8.054771   6.602950   5.529716   6.284650   4.992626
    49  Cu   5.625920   4.197140   3.019341   4.147836   3.003055
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.266261   0.000000
    23  H    6.949083   1.772674   0.000000
    24  H    6.978993   1.771609   1.778930   0.000000
    25  H    7.186958   2.500634   2.534594   3.098659   0.000000
    26  H    7.232714   2.498834   3.100915   2.558579   1.756022
    27  H    4.824897   4.496312   3.141557   4.141793   2.993789
    28  H    5.377957   4.530797   4.403596   3.470754   3.739428
    29  H    3.020871   6.478090   5.704778   5.205106   5.373354
    30  H    6.773896   6.638603   4.982325   6.075824   6.982328
    31  H    8.076316   8.165193   6.600122   7.626510   8.698576
    32  H    6.699838   7.733561   6.130392   6.841771   8.227401
    33  H    7.189327   8.749596   7.026871   8.278109   8.561627
    34  H    7.114906   9.601551   7.876735   8.853169   9.593447
    35  H    4.691517   6.419919   4.662608   5.787323   5.779109
    36  H    5.421725  10.229807   8.487791   9.206963   9.821859
    37  H    3.189976   9.855889   8.216624   8.698941   9.018346
    38  H    4.403378  10.084852   8.872838   8.413061  10.023643
    39  H    4.418710   9.228479   8.258597   7.493285   9.231145
    40  H    5.505053  10.973646   9.962841   9.235686  10.968772
    41  H    4.317218  10.755281   9.801573   9.110630  10.235023
    42  H    4.306423  11.490841  10.319875   9.872679  10.948846
    43  H    2.184394   7.915147   6.598427   6.377707   7.511612
    44  H    3.182808  10.989084   9.876721   9.588632   9.854192
    45  H    2.173284   9.690328   8.495436   8.573805   8.165950
    46  O    3.824331   7.210425   5.770679   6.686873   5.531215
    47  H    4.380522   7.113844   5.837560   6.747574   5.170828
    48  H    4.379445   7.845083   6.331433   7.391234   6.239869
    49  Cu   1.983414   7.056195   5.593993   6.061341   5.806166
                   26         27         28         29         30
    26  H    0.000000
    27  H    4.028603   0.000000
    28  H    2.599895   4.216159   0.000000
    29  H    4.859069   4.251467   2.564240   0.000000
    30  H    7.810148   5.084219   7.969574   7.673075   0.000000
    31  H    9.511586   6.834828   9.651853   9.261746   1.769937
    32  H    8.786230   6.231390   8.519229   7.931482   1.778847
    33  H    9.620895   6.145187   9.621149   8.828027   2.539754
    34  H   10.421337   7.111073  10.076024   9.048455   3.101184
    35  H    6.725553   3.075205   6.532635   5.779524   2.743615
    36  H   10.463562   7.020703   9.539527   7.934374   4.663488
    37  H    9.474337   6.158718   8.106926   6.066737   5.860857
    38  H    9.647608   8.079362   7.648863   5.870358   7.659788
    39  H    8.584191   7.728585   6.425101   4.900283   8.091671
    40  H   10.343642   9.316582   8.132510   6.443526   9.278683
    41  H    9.602657   8.590608   7.145732   5.070988   9.813852
    42  H   10.554197   8.907055   8.251798   6.005138   9.467856
    43  H    7.342770   5.411878   5.511629   3.661581   6.001526
    44  H    9.584455   7.819855   7.270278   4.745698   9.776488
    45  H    8.258761   5.923020   6.355143   3.900385   8.604406
    46  O    6.480211   2.716975   5.943544   4.748698   5.781888
    47  H    6.174187   2.700244   5.788633   4.807271   6.502944
    48  H    7.310763   3.399752   6.887419   5.664009   5.673993
    49  Cu   6.267832   3.077988   5.069888   3.373351   5.489812
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.772671   0.000000
    33  H    2.493108   3.095119   0.000000
    34  H    2.506113   2.549312   1.756176   0.000000
    35  H    4.260328   3.717129   3.206440   4.058915   0.000000
    36  H    4.760299   3.935438   3.565766   2.545026   4.217590
    37  H    6.600795   5.442545   5.298323   4.828356   4.254383
    38  H    8.326713   6.581907   8.430104   7.475204   7.048622
    39  H    9.007571   7.249222   9.251084   8.532744   7.367113
    40  H    9.970525   8.206692  10.179288   9.223864   8.650552
    41  H   10.816507   9.112663  10.558670   9.915002   8.495674
    42  H   10.265795   8.599879   9.860028   9.035733   8.228233
    43  H    7.129252   5.499613   6.889859   6.460403   4.762321
    44  H   10.900644   9.403743   9.994726   9.628280   7.814771
    45  H    9.909411   8.667710   8.648366   8.702994   6.204130
    46  O    7.275781   6.648107   5.747245   6.601817   3.047541
    47  H    8.053242   7.484629   6.555360   7.513178   3.825566
    48  H    7.025910   6.560596   5.233512   6.165503   2.994797
    49  Cu   6.969033   5.887954   5.890877   6.253967   3.031612
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.565465   0.000000
    38  H    5.857889   4.792756   0.000000
    39  H    7.134828   5.842524   1.783899   0.000000
    40  H    7.598382   6.382566   1.766945   1.767287   0.000000
    41  H    8.021076   6.093129   3.095010   2.537739   2.490315
    42  H    6.928694   5.114056   2.536012   3.093497   2.485699
    43  H    5.036077   3.545685   2.702709   2.753367   4.031243
    44  H    7.465189   5.018030   4.751832   4.743488   4.999235
    45  H    6.780907   4.270506   5.983865   5.981066   6.771510
    46  O    5.820100   4.518513   7.776137   7.857352   9.132297
    47  H    6.797771   5.429220   8.503789   8.437959   9.766317
    48  H    5.438670   4.386967   8.150569   8.418895   9.598680
    49  Cu   5.101681   3.421242   5.802680   5.831454   7.119340
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759451   0.000000
    43  H    3.840511   3.807280   0.000000
    44  H    2.876362   2.895080   4.227391   0.000000
    45  H    4.944252   4.953153   4.257461   2.556760   0.000000
    46  O    8.124122   8.051454   5.212162   6.581145   4.292749
    47  H    8.591990   8.660669   5.893634   6.954778   4.548927
    48  H    8.692026   8.440796   5.705225   7.058173   4.782402
    49  Cu   6.212459   6.190249   3.204041   5.070496   3.283050
                   46         47         48         49
    46  O    0.000000
    47  H    0.980352   0.000000
    48  H    0.975573   1.631213   0.000000
    49  Cu   2.027844   2.707520   2.662047   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.940079   -1.412997    2.046924
      2          6           0       -4.704138   -2.300135    0.792169
      3          6           0       -3.296690   -2.186264    0.272229
      4          6           0       -2.668902   -1.180166   -0.442846
      5          7           0       -2.281256   -3.113762    0.542367
      6          6           0       -1.104907   -2.687225   -0.003246
      7          7           0       -1.303988   -1.502103   -0.608192
      8          6           0       -1.438777    4.643835    2.083701
      9          6           0       -0.656352    5.032974    0.800196
     10          6           0       -0.030953    3.834966    0.136671
     11          6           0       -0.589557    2.647557   -0.305347
     12          7           0        1.342012    3.691105   -0.105595
     13          6           0        1.592873    2.465304   -0.653700
     14          7           0        0.430182    1.801487   -0.789211
     15          6           0        4.131114   -1.405968    2.964270
     16          6           0        4.498300   -1.946031    1.565187
     17          6           0        3.461123   -1.641554    0.516573
     18          6           0        2.263713   -0.942433    0.568600
     19          7           0        3.581184   -2.049210   -0.821867
     20          6           0        2.491499   -1.631971   -1.530560
     21          7           0        1.668868   -0.951333   -0.707568
     22          1           0       -5.972796   -1.529305    2.391140
     23          1           0       -4.776771   -0.352503    1.819270
     24          1           0       -4.275835   -1.696321    2.871795
     25          1           0       -5.404916   -2.004658    0.002684
     26          1           0       -4.930491   -3.347381    1.030123
     27          1           0       -3.107331   -0.280703   -0.841030
     28          1           0       -2.410065   -3.985029    1.047829
     29          1           0       -0.171447   -3.221520    0.057388
     30          1           0       -2.250381    3.941607    1.858417
     31          1           0       -1.885449    5.537844    2.530378
     32          1           0       -0.779999    4.184765    2.829574
     33          1           0       -1.338337    5.528953    0.098059
     34          1           0        0.120584    5.768026    1.045976
     35          1           0       -1.628900    2.360066   -0.295628
     36          1           0        2.043134    4.397432    0.096010
     37          1           0        2.571715    2.100959   -0.918101
     38          1           0        4.022467   -0.314240    2.959095
     39          1           0        3.201322   -1.851952    3.337857
     40          1           0        4.924715   -1.653936    3.675514
     41          1           0        4.648847   -3.033770    1.620855
     42          1           0        5.461465   -1.517363    1.252304
     43          1           0        1.808466   -0.457025    1.415578
     44          1           0        4.358141   -2.579563   -1.204502
     45          1           0        2.339543   -1.825738   -2.580741
     46          8           0       -1.267619    0.499305   -2.681954
     47          1           0       -1.825417   -0.108714   -3.211354
     48          1           0       -1.172008    1.380873   -3.088698
     49         29           0       -0.053031   -0.079582   -1.164780
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1913362      0.1744270      0.1186212
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2222.9322821435 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13194 LenP2D=   51922.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.58D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997417   -0.002239   -0.001709    0.071779 Ang=  -8.24 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.58749099     A.U. after   18 cycles
            NFock= 18  Conv=0.59D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13194 LenP2D=   51922.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000373666    0.000228622    0.000230615
      3        6           0.000625962    0.001939037    0.001314192
      4        6           0.000569275   -0.001779395   -0.001866185
      5        7           0.000420506   -0.003098601   -0.001154262
      6        6           0.000782123    0.000701655    0.000912851
      7        7          -0.003560177    0.001953778    0.000906706
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000160629   -0.000282027    0.000205362
     10        6           0.000219183   -0.000154485   -0.000591350
     11        6           0.000234275    0.000001737   -0.000753969
     12        7           0.001020806    0.001696525    0.000647851
     13        6          -0.000542963   -0.000385987    0.000161730
     14        7          -0.001847613   -0.000903862    0.000731695
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000161646    0.000366091   -0.000047703
     17        6          -0.000005268    0.002444279    0.000173567
     18        6           0.000644507   -0.002030968   -0.001152825
     19        7           0.000820305   -0.001967386   -0.000105106
     20        6          -0.000115687    0.000893537    0.000671301
     21        7           0.000223953    0.001083362    0.001605563
     22        1          -0.000212171    0.000050049    0.000300885
     23        1           0.000099001   -0.000318211   -0.000062813
     24        1           0.000148152    0.000010598    0.000051337
     25        1           0.000205329    0.000088792   -0.000094152
     26        1           0.000015459   -0.000148313    0.000145377
     27        1           0.000127913    0.000870062   -0.000126557
     28        1          -0.000166790    0.000212346   -0.000390701
     29        1          -0.000071489    0.000029784    0.000091339
     30        1          -0.000150531    0.000114112    0.000021352
     31        1          -0.000183813   -0.000001469    0.000244273
     32        1           0.000123538   -0.000056927    0.000034160
     33        1           0.000087328    0.000025666   -0.000255213
     34        1           0.000167447    0.000024396    0.000422252
     35        1           0.000570185   -0.000386191    0.000121967
     36        1          -0.000131305   -0.000311085   -0.000104735
     37        1          -0.000214496   -0.000067341   -0.000400267
     38        1          -0.000054706   -0.000092143   -0.000038429
     39        1          -0.000141079    0.000029892    0.000019424
     40        1           0.000117352   -0.000022273    0.000056218
     41        1          -0.000078365   -0.000148731    0.000106202
     42        1           0.000180358    0.000016278   -0.000055625
     43        1          -0.000268972   -0.000235378   -0.000051453
     44        1          -0.000162084   -0.000106420    0.000366982
     45        1          -0.000335646    0.000145141    0.000092809
     46        8          -0.001741618   -0.002815239   -0.001815746
     47        1           0.000740197    0.002964303    0.001512413
     48        1          -0.001215809    0.000642785   -0.001337037
     49       29           0.003263071   -0.001605552    0.000378604
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003560177 RMS     0.000911170

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003323766 RMS     0.000475181
 Search for a local minimum.
 Step number  11 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   10   11
 DE= -6.11D-04 DEPred=-4.88D-04 R= 1.25D+00
 TightC=F SS=  1.41D+00  RLast= 6.34D-01 DXNew= 2.1953D+00 1.9010D+00
 Trust test= 1.25D+00 RLast= 6.34D-01 DXMaxT set to 1.90D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00081   0.00230   0.00230   0.00233   0.00669
     Eigenvalues ---    0.00756   0.00781   0.01390   0.01405   0.01468
     Eigenvalues ---    0.01541   0.01800   0.01816   0.01840   0.01854
     Eigenvalues ---    0.01885   0.01905   0.01948   0.01960   0.01988
     Eigenvalues ---    0.02026   0.02118   0.02133   0.02175   0.02217
     Eigenvalues ---    0.02280   0.02288   0.02292   0.02791   0.03496
     Eigenvalues ---    0.03883   0.03938   0.04082   0.04247   0.05160
     Eigenvalues ---    0.05292   0.05309   0.05336   0.05356   0.05371
     Eigenvalues ---    0.05384   0.05572   0.05579   0.05580   0.06909
     Eigenvalues ---    0.09279   0.09321   0.09479   0.09550   0.10130
     Eigenvalues ---    0.11631   0.12703   0.12805   0.12919   0.12958
     Eigenvalues ---    0.13394   0.14351   0.15224   0.15969   0.15992
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16002   0.16006   0.16012   0.16045
     Eigenvalues ---    0.16116   0.16299   0.17622   0.22008   0.22058
     Eigenvalues ---    0.22603   0.22664   0.22775   0.23188   0.23408
     Eigenvalues ---    0.23528   0.23598   0.24567   0.24872   0.25021
     Eigenvalues ---    0.27165   0.27271   0.28031   0.30139   0.31740
     Eigenvalues ---    0.31877   0.32006   0.33689   0.33710   0.33783
     Eigenvalues ---    0.33805   0.33913   0.33944   0.34023   0.34024
     Eigenvalues ---    0.34090   0.34093   0.34138   0.34169   0.34219
     Eigenvalues ---    0.34267   0.34464   0.36134   0.36192   0.36292
     Eigenvalues ---    0.36342   0.36351   0.36375   0.39398   0.39865
     Eigenvalues ---    0.40381   0.42657   0.42869   0.43063   0.45419
     Eigenvalues ---    0.45428   0.45522   0.45540   0.45606   0.46858
     Eigenvalues ---    0.47887   0.49435   0.49545   0.49848   0.53616
     Eigenvalues ---    0.54437   0.54668   0.609921000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8
 RFO step:  Lambda=-1.65699024D-04.
 DidBck=T Rises=F RFO-DIIS coefs:    0.78904    1.77162   -2.26452    0.70385
 Iteration  1 RMS(Cart)=  0.09320574 RMS(Int)=  0.00414215
 Iteration  2 RMS(Cart)=  0.00674372 RMS(Int)=  0.00059689
 New curvilinear step failed, DQL= 2.38D-04 SP=-2.02D-01.
 ITry= 1 IFail=1 DXMaxC= 5.32D-01 DCOld= 1.00D+10 DXMaxT= 1.90D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08799451 RMS(Int)=  0.00369055
 Iteration  2 RMS(Cart)=  0.00598665 RMS(Int)=  0.00057338
 New curvilinear step failed, DQL= 1.89D-04 SP=-2.20D-01.
 ITry= 2 IFail=1 DXMaxC= 5.03D-01 DCOld= 1.00D+10 DXMaxT= 1.90D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08281843 RMS(Int)=  0.00326634
 Iteration  2 RMS(Cart)=  0.00527700 RMS(Int)=  0.00055151
 New curvilinear step failed, DQL= 1.48D-04 SP=-2.36D-01.
 ITry= 3 IFail=1 DXMaxC= 4.73D-01 DCOld= 1.00D+10 DXMaxT= 1.90D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07768800 RMS(Int)=  0.00286980
 Iteration  2 RMS(Cart)=  0.00461451 RMS(Int)=  0.00053127
 New curvilinear step failed, DQL= 1.15D-04 SP=-2.51D-01.
 ITry= 4 IFail=1 DXMaxC= 4.43D-01 DCOld= 1.00D+10 DXMaxT= 1.90D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07261650 RMS(Int)=  0.00250132
 Iteration  2 RMS(Cart)=  0.00399907 RMS(Int)=  0.00051267
 New curvilinear step failed, DQL= 8.72D-05 SP=-2.65D-01.
 ITry= 5 IFail=1 DXMaxC= 4.13D-01 DCOld= 1.00D+10 DXMaxT= 1.90D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06762119 RMS(Int)=  0.00216136
 Iteration  2 RMS(Cart)=  0.00343037 RMS(Int)=  0.00049573
 New curvilinear step failed, DQL= 6.52D-05 SP=-2.78D-01.
 ITry= 6 IFail=1 DXMaxC= 3.83D-01 DCOld= 1.00D+10 DXMaxT= 1.90D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06272465 RMS(Int)=  0.00185054
 Iteration  2 RMS(Cart)=  0.00290811 RMS(Int)=  0.00048044
 New curvilinear step failed, DQL= 4.78D-05 SP=-2.90D-01.
 ITry= 7 IFail=1 DXMaxC= 3.52D-01 DCOld= 1.00D+10 DXMaxT= 1.90D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05795663 RMS(Int)=  0.00156965
 Iteration  2 RMS(Cart)=  0.00243188 RMS(Int)=  0.00046681
 New curvilinear step failed, DQL= 3.42D-05 SP=-3.03D-01.
 ITry= 8 IFail=1 DXMaxC= 3.22D-01 DCOld= 1.00D+10 DXMaxT= 1.90D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05335589 RMS(Int)=  0.00131982
 Iteration  2 RMS(Cart)=  0.00200186 RMS(Int)=  0.00045487
 New curvilinear step failed, DQL= 2.38D-05 SP=-3.17D-01.
 ITry= 9 IFail=1 DXMaxC= 2.91D-01 DCOld= 1.00D+10 DXMaxT= 1.90D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04897121 RMS(Int)=  0.00110253
 Iteration  2 RMS(Cart)=  0.00162000 RMS(Int)=  0.00044462
 New curvilinear step failed, DQL= 1.61D-05 SP=-3.32D-01.
 ITry=10 IFail=1 DXMaxC= 2.60D-01 DCOld= 1.00D+10 DXMaxT= 1.90D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01893340 RMS(Int)=  0.02189822 XScale=  5.00000916
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01893553 RMS(Int)=  0.01644949 XScale=  2.49912682
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01895336 RMS(Int)=  0.01105976 XScale=  1.66524343
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01902331 RMS(Int)=  0.00582280 XScale=  1.24814449
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01931092 RMS(Int)=  0.00163016 XScale=  0.99702386
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00386218 RMS(Int)=  0.00475547 XScale=  1.18850614
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00387457 RMS(Int)=  0.00368824 XScale=  1.13427861
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00389185 RMS(Int)=  0.00261925 XScale=  1.08476048
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00391958 RMS(Int)=  0.00155182 XScale=  1.03939007
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00398798 RMS(Int)=  0.00065681 XScale=  0.99785042
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00079760 RMS(Int)=  0.00131911 XScale=  1.03087952
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00079919 RMS(Int)=  0.00108938 XScale=  1.02255133
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00080132 RMS(Int)=  0.00086933 XScale=  1.01443119
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00080481 RMS(Int)=  0.00067808 XScale=  1.00658411
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00081518 RMS(Int)=  0.00057298 XScale=  0.99925275
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00012356 RMS(Int)=  0.00056966 XScale=  0.99990428
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00000425 RMS(Int)=  0.00056961 XScale=  0.99994023
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00000425 RMS(Int)=  0.00056958 XScale=  0.99997546
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00000426 RMS(Int)=  0.00056954 XScale=  1.00000964
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00004742 RMS(Int)=  0.00006636 XScale=  5.05767512
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00004734 RMS(Int)=  0.00005050 XScale=  2.52933884
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00004723 RMS(Int)=  0.00003502 XScale=  1.68656753
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00004709 RMS(Int)=  0.00002077 XScale=  1.26518063
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00004685 RMS(Int)=  0.00001284 XScale=  1.01231844
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000165 RMS(Int)=  0.00001283 XScale=  1.01234698
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20992   0.00036   0.00000   0.00000   0.00000  -5.20992
    Y1       -5.52922  -0.00017   0.00000   0.00000   0.00000  -5.52922
    Z1        5.76084   0.00017   0.00000   0.00000   0.00000   5.76084
    X8       -3.00087   0.00005   0.00000   0.00000   0.00000  -3.00087
    Y8        7.49968  -0.00020   0.00000   0.00000   0.00000   7.49968
    Z8        5.36565   0.00032   0.00000   0.00000   0.00000   5.36565
   X15       10.88576   0.00016   0.00000   0.00000   0.00000  10.88576
   Y15        0.42121  -0.00002   0.00000   0.00000   0.00000   0.42121
   Z15        4.21897   0.00063   0.00000   0.00000   0.00000   4.21897
    R1        2.93796   0.00011  -0.00030  -0.00023  -0.00018   2.93777
    R2        2.06881   0.00029   0.00047   0.00003   0.00050   2.06931
    R3        2.07280  -0.00032  -0.00033  -0.00022  -0.00055   2.07225
    R4        2.07173   0.00015  -0.00003   0.00005   0.00001   2.07175
    R5        2.84353  -0.00003   0.00057  -0.00003   0.00042   2.84395
    R6        2.07154  -0.00011  -0.00008   0.00013   0.00005   2.07159
    R7        2.07404   0.00017   0.00045   0.00002   0.00047   2.07451
    R8        2.61690   0.00026   0.00071  -0.00007  -0.00017   2.61673
    R9        2.64854   0.00060  -0.00022   0.00078   0.00094   2.64948
   R10        2.66845  -0.00168   0.00026  -0.00253  -0.00272   2.66573
   R11        2.03513   0.00049   0.00065   0.00017   0.00082   2.03594
   R12        2.57961   0.00004  -0.00016   0.00016   0.00050   2.58012
   R13        1.91897  -0.00040  -0.00041  -0.00007  -0.00048   1.91849
   R14        2.54244   0.00091   0.00060   0.00053   0.00107   2.54352
   R15        2.03573  -0.00009  -0.00010  -0.00010  -0.00020   2.03553
   R16        3.73107  -0.00050   0.00767  -0.00781  -0.00066   3.73041
   R17        2.93425  -0.00007  -0.00068  -0.00075  -0.00114   2.93311
   R18        2.07231  -0.00002  -0.00009   0.00027   0.00016   2.07247
   R19        2.06861   0.00023   0.00023   0.00010   0.00033   2.06894
   R20        2.07101   0.00013   0.00023  -0.00037  -0.00017   2.07083
   R21        2.84503   0.00031   0.00008   0.00193   0.00114   2.84617
   R22        2.07362   0.00005   0.00019   0.00064   0.00080   2.07442
   R23        2.07383   0.00016   0.00031   0.00004   0.00033   2.07416
   R24        2.61668   0.00058   0.00042   0.00125   0.00055   2.61723
   R25        2.64860   0.00033  -0.00028   0.00073   0.00068   2.64928
   R26        2.66567  -0.00117  -0.00097  -0.00105  -0.00304   2.66263
   R27        2.03791  -0.00021  -0.00007  -0.00041  -0.00048   2.03743
   R28        2.58135   0.00044  -0.00040   0.00075   0.00069   2.58204
   R29        1.91890  -0.00035  -0.00038  -0.00004  -0.00042   1.91848
   R30        2.54297   0.00009   0.00047  -0.00015   0.00031   2.54328
   R31        2.03599  -0.00002   0.00004  -0.00024  -0.00020   2.03579
   R32        3.73811  -0.00039   0.00129  -0.00411  -0.00386   3.73424
   R33        2.91773  -0.00055  -0.00056  -0.00079  -0.00119   2.91654
   R34        2.07328  -0.00006  -0.00008   0.00010   0.00002   2.07330
   R35        2.07266   0.00007  -0.00026   0.00027   0.00001   2.07267
   R36        2.06764   0.00013   0.00036  -0.00014   0.00022   2.06786
   R37        2.84593  -0.00029  -0.00094   0.00066  -0.00046   2.84546
   R38        2.07779   0.00009   0.00025  -0.00014   0.00010   2.07789
   R39        2.07813   0.00015   0.00043  -0.00007   0.00037   2.07850
   R40        2.62207  -0.00017  -0.00107   0.00097  -0.00058   2.62149
   R41        2.65372  -0.00017  -0.00042   0.00035   0.00009   2.65381
   R42        2.66078  -0.00079   0.00005  -0.00103  -0.00131   2.65946
   R43        2.03551  -0.00001   0.00026  -0.00033  -0.00007   2.03544
   R44        2.57984   0.00048   0.00006   0.00069   0.00102   2.58086
   R45        1.91912  -0.00031  -0.00018  -0.00021  -0.00039   1.91873
   R46        2.54749  -0.00038   0.00023  -0.00040  -0.00016   2.54733
   R47        2.03838  -0.00003   0.00018  -0.00016   0.00002   2.03840
   R48        3.74811   0.00081  -0.00144   0.00586   0.00413   3.75224
   R49        1.85260  -0.00332  -0.00214  -0.00359  -0.00573   1.84687
   R50        1.84357   0.00142   0.00006   0.00023   0.00029   1.84386
   R51        3.83207   0.00280  -0.01226   0.00703  -0.00524   3.82683
    A1        1.91378   0.00040   0.00048   0.00080   0.00129   1.91507
    A2        1.94077  -0.00024  -0.00028  -0.00004  -0.00032   1.94045
    A3        1.94747  -0.00008  -0.00032  -0.00058  -0.00090   1.94657
    A4        1.88433  -0.00007  -0.00040  -0.00031  -0.00070   1.88362
    A5        1.88338  -0.00010   0.00047   0.00036   0.00083   1.88422
    A6        1.89211   0.00008   0.00005  -0.00023  -0.00018   1.89193
    A7        1.95804   0.00025   0.00300  -0.00061   0.00185   1.95989
    A8        1.90755  -0.00003   0.00032  -0.00131  -0.00108   1.90647
    A9        1.91579  -0.00008  -0.00167   0.00146   0.00018   1.91597
   A10        1.90571  -0.00025   0.00052  -0.00081  -0.00013   1.90558
   A11        1.91774   0.00002  -0.00193   0.00101  -0.00075   1.91699
   A12        1.85615   0.00008  -0.00039   0.00028  -0.00018   1.85596
   A13        2.28821  -0.00024   0.00231  -0.00197  -0.00097   2.28724
   A14        2.16638  -0.00035  -0.00118   0.00026   0.00018   2.16655
   A15        1.82541   0.00062   0.00017   0.00160   0.00179   1.82720
   A16        1.91030  -0.00011   0.00001  -0.00079  -0.00042   1.90988
   A17        2.23085   0.00070  -0.00195   0.00386   0.00155   2.23240
   A18        2.14198  -0.00059   0.00210  -0.00299  -0.00125   2.14073
   A19        1.91827  -0.00101  -0.00040  -0.00217  -0.00258   1.91570
   A20        2.17953   0.00051   0.00082   0.00068   0.00151   2.18104
   A21        2.18506   0.00052  -0.00020   0.00151   0.00132   2.18637
   A22        1.90440   0.00027   0.00077   0.00059   0.00097   1.90536
   A23        2.17638  -0.00016  -0.00023  -0.00045  -0.00048   2.17590
   A24        2.20237  -0.00010  -0.00052  -0.00014  -0.00045   2.20192
   A25        1.86628   0.00024  -0.00076   0.00077   0.00032   1.86660
   A26        2.07279   0.00091   0.00588  -0.00066   0.00281   2.07560
   A27        2.30185  -0.00114  -0.00265   0.00370   0.00256   2.30441
   A28        1.94293  -0.00003  -0.00076   0.00186   0.00110   1.94403
   A29        1.91584   0.00027   0.00067   0.00108   0.00176   1.91760
   A30        1.94406  -0.00005   0.00080  -0.00275  -0.00196   1.94210
   A31        1.88054  -0.00018  -0.00101  -0.00181  -0.00283   1.87771
   A32        1.89279   0.00005   0.00002   0.00107   0.00108   1.89388
   A33        1.88565  -0.00006   0.00026   0.00054   0.00080   1.88644
   A34        1.95433   0.00049   0.00023   0.00125  -0.00067   1.95367
   A35        1.90606  -0.00007   0.00050  -0.00061   0.00046   1.90652
   A36        1.91716  -0.00028  -0.00061  -0.00153  -0.00150   1.91566
   A37        1.91329  -0.00026   0.00176   0.00005   0.00246   1.91576
   A38        1.91516  -0.00004  -0.00137  -0.00004  -0.00074   1.91442
   A39        1.85518   0.00015  -0.00053   0.00085   0.00004   1.85522
   A40        2.28561  -0.00024   0.00268  -0.00190  -0.00089   2.28472
   A41        2.17096  -0.00005  -0.00260   0.00122   0.00000   2.17096
   A42        1.82553   0.00029   0.00007   0.00082   0.00114   1.82667
   A43        1.90943   0.00013   0.00017  -0.00018   0.00009   1.90953
   A44        2.23258   0.00042  -0.00044   0.00261   0.00226   2.23484
   A45        2.14113  -0.00055  -0.00016  -0.00247  -0.00254   2.13858
   A46        1.91916  -0.00096  -0.00035  -0.00187  -0.00254   1.91663
   A47        2.17810   0.00053  -0.00020   0.00122   0.00118   2.17928
   A48        2.18592   0.00043   0.00054   0.00064   0.00134   2.18727
   A49        1.90117   0.00062   0.00044   0.00147   0.00139   1.90256
   A50        2.17582  -0.00010  -0.00020   0.00072   0.00082   2.17664
   A51        2.20613  -0.00052  -0.00033  -0.00217  -0.00220   2.20393
   A52        1.86940  -0.00008  -0.00037  -0.00019  -0.00007   1.86933
   A53        2.04755   0.00066   0.00831  -0.00088   0.00500   2.05255
   A54        2.34517  -0.00060  -0.00703   0.00008  -0.00512   2.34006
   A55        1.94694  -0.00006   0.00030  -0.00095  -0.00064   1.94630
   A56        1.94767   0.00003   0.00050  -0.00012   0.00039   1.94806
   A57        1.91481   0.00001  -0.00046   0.00080   0.00034   1.91516
   A58        1.89893  -0.00005  -0.00074  -0.00012  -0.00086   1.89807
   A59        1.87592   0.00006   0.00003   0.00038   0.00041   1.87633
   A60        1.87685   0.00002   0.00035   0.00004   0.00039   1.87724
   A61        1.97843  -0.00079  -0.00078  -0.00089  -0.00220   1.97623
   A62        1.90998   0.00023   0.00150  -0.00153   0.00028   1.91026
   A63        1.90684   0.00015  -0.00036   0.00064   0.00026   1.90710
   A64        1.90663   0.00018   0.00000   0.00051   0.00068   1.90731
   A65        1.90316   0.00034  -0.00084   0.00138   0.00071   1.90386
   A66        1.85471  -0.00008   0.00056  -0.00004   0.00045   1.85516
   A67        2.30512   0.00011   0.00080   0.00064   0.00068   2.30581
   A68        2.14846   0.00002  -0.00082  -0.00031  -0.00043   2.14804
   A69        1.82946  -0.00012   0.00004  -0.00023  -0.00016   1.82930
   A70        1.90436   0.00070   0.00070   0.00120   0.00213   1.90649
   A71        2.24116  -0.00008  -0.00034   0.00041   0.00002   2.24118
   A72        2.13765  -0.00062  -0.00042  -0.00165  -0.00213   2.13552
   A73        1.91539  -0.00058  -0.00018  -0.00147  -0.00169   1.91370
   A74        2.18477   0.00012  -0.00003   0.00016   0.00017   2.18494
   A75        2.18301   0.00047   0.00018   0.00130   0.00153   2.18454
   A76        1.90125   0.00060   0.00031   0.00195   0.00206   1.90331
   A77        2.16875   0.00008   0.00000   0.00056   0.00066   2.16941
   A78        2.21318  -0.00067  -0.00031  -0.00251  -0.00272   2.21046
   A79        1.87414  -0.00058  -0.00084  -0.00143  -0.00216   1.87198
   A80        2.18086   0.00126   0.00131  -0.00082  -0.00076   2.18010
   A81        2.22806  -0.00068  -0.00048   0.00223   0.00287   2.23093
   A82        1.97258  -0.00120   0.01155  -0.00903   0.00194   1.97452
   A83        2.17458   0.00011  -0.00457   0.00487  -0.00025   2.17433
   A84        2.10737   0.00116   0.00775  -0.00527   0.00192   2.10929
   A85        2.47573  -0.00051  -0.00214   0.02458   0.01952   2.49525
   A86        1.74000   0.00031  -0.00518  -0.00243  -0.00642   1.73358
   A87        1.60790  -0.00024   0.00551  -0.00835  -0.00501   1.60289
   A88        1.73363  -0.00009  -0.01171  -0.00820  -0.01936   1.71428
   A89        1.58769   0.00006   0.00196  -0.00787  -0.00425   1.58344
   A90        2.52858   0.00038   0.02112   0.01965   0.04114   2.56972
    D1       -3.13879  -0.00013  -0.00166  -0.00039  -0.00214  -3.14093
    D2        1.02806   0.00004  -0.00448   0.00194  -0.00245   1.02561
    D3       -1.00138   0.00002  -0.00324   0.00153  -0.00171  -1.00309
    D4        1.06180  -0.00015  -0.00130  -0.00051  -0.00190   1.05990
    D5       -1.05454   0.00002  -0.00412   0.00183  -0.00220  -1.05674
    D6       -3.08398  -0.00001  -0.00288   0.00142  -0.00146  -3.08544
    D7       -1.05314  -0.00003  -0.00095   0.00022  -0.00083  -1.05396
    D8        3.11371   0.00014  -0.00377   0.00255  -0.00113   3.11258
    D9        1.08427   0.00011  -0.00253   0.00214  -0.00039   1.08388
   D10       -1.31387  -0.00005  -0.00328   0.06373   0.06090  -1.25297
   D11        1.72820   0.00035   0.01544   0.06222   0.07803   1.80623
   D12        0.80352  -0.00010  -0.00059   0.06111   0.06065   0.86418
   D13       -2.43759   0.00030   0.01814   0.05961   0.07778  -2.35981
   D14        2.83301  -0.00014  -0.00185   0.06155   0.05993   2.89295
   D15       -0.40810   0.00026   0.01687   0.06005   0.07706  -0.33104
   D16        3.06421  -0.00057  -0.00252   0.00178  -0.00107   3.06314
   D17       -0.08798   0.00021   0.01900   0.01031   0.02913  -0.05885
   D18        0.00771  -0.00088  -0.01842   0.00308  -0.01568  -0.00797
   D19        3.13870  -0.00009   0.00309   0.01161   0.01452  -3.12996
   D20       -3.07767   0.00078   0.00625  -0.00024   0.00630  -3.07137
   D21        0.09029   0.00010  -0.00655  -0.00085  -0.00728   0.08301
   D22       -0.01352   0.00106   0.02096  -0.00158   0.01953   0.00601
   D23       -3.12874   0.00039   0.00816  -0.00218   0.00595  -3.12279
   D24        0.00073   0.00041   0.00957  -0.00351   0.00645   0.00718
   D25       -2.86874   0.00057   0.00327  -0.01608  -0.01238  -2.88112
   D26       -3.13091  -0.00034  -0.01009  -0.01157  -0.02187   3.13040
   D27        0.28281  -0.00018  -0.01639  -0.02414  -0.04071   0.24210
   D28        0.01458  -0.00085  -0.01584  -0.00059  -0.01632  -0.00173
   D29       -3.13622  -0.00042  -0.00686   0.00033  -0.00685   3.14012
   D30        3.12971  -0.00018  -0.00296   0.00001  -0.00269   3.12702
   D31       -0.02110   0.00026   0.00602   0.00093   0.00678  -0.01432
   D32       -0.00929   0.00026   0.00383   0.00245   0.00602  -0.00327
   D33        2.81028   0.00058   0.01313   0.01625   0.02828   2.83856
   D34       -3.14150  -0.00018  -0.00531   0.00151  -0.00362   3.13806
   D35       -0.32193   0.00014   0.00398   0.01531   0.01864  -0.30329
   D36        0.78961  -0.00017   0.03156  -0.03312  -0.00086   0.78875
   D37        2.86530  -0.00032   0.00062  -0.02998  -0.02969   2.83562
   D38       -0.85589   0.00010   0.02356  -0.01290   0.01022  -0.84567
   D39       -1.99934  -0.00036   0.02267  -0.04856  -0.02491  -2.02424
   D40        0.07636  -0.00050  -0.00827  -0.04542  -0.05373   0.02263
   D41        2.63836  -0.00009   0.01467  -0.02834  -0.01382   2.62453
   D42       -1.05149  -0.00001  -0.01347   0.01393   0.00048  -1.05101
   D43        1.07096  -0.00007  -0.01075   0.01439   0.00347   1.07443
   D44        3.09915  -0.00010  -0.01144   0.01420   0.00293   3.10207
   D45       -3.13207   0.00005  -0.01216   0.01431   0.00217  -3.12990
   D46       -1.00962  -0.00001  -0.00944   0.01477   0.00515  -1.00447
   D47        1.01857  -0.00003  -0.01013   0.01458   0.00461   1.02318
   D48        1.06345  -0.00001  -0.01343   0.01468   0.00127   1.06472
   D49       -3.09728  -0.00007  -0.01070   0.01514   0.00426  -3.09303
   D50       -1.06909  -0.00009  -0.01140   0.01495   0.00371  -1.06538
   D51        0.96358  -0.00026  -0.03054  -0.11300  -0.14383   0.81975
   D52       -2.11991  -0.00022  -0.03441  -0.11683  -0.15111  -2.27102
   D53       -1.15471  -0.00031  -0.03255  -0.11309  -0.14567  -1.30038
   D54        2.04498  -0.00027  -0.03641  -0.11692  -0.15295   1.89204
   D55        3.09727  -0.00031  -0.03213  -0.11413  -0.14671   2.95055
   D56        0.01377  -0.00027  -0.03600  -0.11795  -0.15399  -0.14022
   D57       -3.08055   0.00005  -0.00046  -0.00797  -0.00746  -3.08801
   D58        0.05135  -0.00028  -0.00847  -0.01228  -0.02059   0.03076
   D59        0.01150   0.00000   0.00270  -0.00468  -0.00127   0.01024
   D60       -3.13978  -0.00033  -0.00531  -0.00898  -0.01440   3.12900
   D61        3.08448   0.00012   0.00285   0.00671   0.00864   3.09312
   D62       -0.05954  -0.00010   0.00250   0.00382   0.00594  -0.05360
   D63       -0.01178   0.00016  -0.00029   0.00381   0.00300  -0.00878
   D64        3.12738  -0.00005  -0.00064   0.00092   0.00031   3.12769
   D65       -0.00730  -0.00016  -0.00415   0.00397  -0.00088  -0.00818
   D66        2.94668  -0.00030  -0.00110  -0.00035  -0.00239   2.94428
   D67       -3.13981   0.00015   0.00323   0.00797   0.01136  -3.12845
   D68       -0.18583   0.00001   0.00628   0.00366   0.00984  -0.17599
   D69        0.00767  -0.00027  -0.00231  -0.00147  -0.00368   0.00399
   D70       -3.12272  -0.00024  -0.00201  -0.00337  -0.00475  -3.12747
   D71       -3.13147  -0.00005  -0.00196   0.00144  -0.00097  -3.13244
   D72        0.02133  -0.00002  -0.00166  -0.00047  -0.00204   0.01928
   D73       -0.00026   0.00025   0.00391  -0.00150   0.00276   0.00250
   D74       -2.90791   0.00021  -0.00256   0.00404   0.00285  -2.90506
   D75        3.12988   0.00023   0.00355   0.00047   0.00388   3.13376
   D76        0.22223   0.00019  -0.00291   0.00602   0.00397   0.22620
   D77       -0.49316   0.00024  -0.04880   0.03374  -0.01444  -0.50760
   D78       -2.57078   0.00026  -0.01969   0.02894   0.01058  -2.56021
   D79        1.15930  -0.00014  -0.03957   0.01309  -0.02599   1.13331
   D80        2.39641   0.00019  -0.04293   0.02785  -0.01521   2.38120
   D81        0.31879   0.00021  -0.01382   0.02305   0.00980   0.32859
   D82       -2.23431  -0.00018  -0.03370   0.00720  -0.02676  -2.26108
   D83       -1.05885  -0.00002   0.00104  -0.00291  -0.00180  -1.06066
   D84        3.09137   0.00011   0.00047  -0.00184  -0.00136   3.09001
   D85        1.06734  -0.00001  -0.00084  -0.00128  -0.00220   1.06514
   D86        1.06933  -0.00011   0.00066  -0.00382  -0.00310   1.06624
   D87       -1.06363   0.00002   0.00008  -0.00275  -0.00265  -1.06628
   D88       -3.08766  -0.00010  -0.00122  -0.00219  -0.00349  -3.09115
   D89       -3.13554  -0.00006   0.00111  -0.00332  -0.00214  -3.13768
   D90        1.01469   0.00008   0.00054  -0.00224  -0.00170   1.01299
   D91       -1.00934  -0.00004  -0.00077  -0.00169  -0.00254  -1.01188
   D92        0.03282  -0.00033  -0.00573  -0.00564  -0.01160   0.02123
   D93       -3.12993   0.00007  -0.00337   0.00134  -0.00238  -3.13231
   D94        2.16765  -0.00043  -0.00433  -0.00785  -0.01225   2.15539
   D95       -0.99511  -0.00003  -0.00197  -0.00086  -0.00304  -0.99815
   D96       -2.09543  -0.00024  -0.00412  -0.00685  -0.01095  -2.10638
   D97        1.02500   0.00016  -0.00176   0.00013  -0.00174   1.02326
   D98        3.14017  -0.00055  -0.01350   0.00482  -0.00910   3.13107
   D99       -0.00812   0.00001  -0.00139  -0.00131  -0.00277  -0.01090
   D100       0.01692  -0.00090  -0.01555  -0.00123  -0.01708  -0.00016
   D101      -3.13138  -0.00034  -0.00344  -0.00736  -0.01075   3.14105
   D102       3.13966   0.00066   0.01518  -0.00452   0.01100  -3.13253
   D103       0.00439   0.00005   0.00322  -0.00230   0.00102   0.00541
   D104      -0.01818   0.00097   0.01699   0.00086   0.01808  -0.00010
   D105       3.12973   0.00036   0.00503   0.00307   0.00810   3.13784
   D106      -0.00987   0.00054   0.00882   0.00122   0.01025   0.00038
   D107      -3.13538   0.00057   0.00992   0.00261   0.01294  -3.12244
   D108       3.13795   0.00002  -0.00243   0.00691   0.00437  -3.14087
   D109       0.01244   0.00005  -0.00133   0.00830   0.00707   0.01950
   D110       0.01269  -0.00065  -0.01210  -0.00010  -0.01234   0.00035
   D111      -3.13292  -0.00049  -0.00973   0.00038  -0.00957   3.14070
   D112      -3.13522  -0.00005  -0.00015  -0.00232  -0.00237  -3.13759
   D113       0.00236   0.00012   0.00222  -0.00183   0.00040   0.00276
   D114      -0.00176   0.00007   0.00204  -0.00068   0.00132  -0.00044
   D115       3.12318   0.00006   0.00101  -0.00216  -0.00152   3.12166
   D116      -3.13921  -0.00011  -0.00041  -0.00119  -0.00154  -3.14075
   D117      -0.01427  -0.00012  -0.00145  -0.00267  -0.00438  -0.01865
   D118      -1.47192   0.00002   0.00410  -0.02413  -0.02037  -1.49229
   D119       1.08982  -0.00045  -0.01000  -0.00162  -0.01196   1.07785
   D120       2.92709  -0.00026  -0.00948  -0.01746  -0.02773   2.89935
   D121       1.68907   0.00005   0.00538  -0.02241  -0.01706   1.67201
   D122      -2.03238  -0.00042  -0.00872   0.00010  -0.00865  -2.04104
   D123      -0.19511  -0.00023  -0.00821  -0.01575  -0.02442  -0.21954
   D124      -0.60593  -0.00007   0.03366   0.04586   0.07772  -0.52821
   D125      -3.08374   0.00046   0.03500   0.02247   0.05881  -3.02492
   D126       1.31782   0.00035   0.04152   0.03971   0.08181   1.39963
   D127       2.80870  -0.00026  -0.02952   0.09137   0.05998   2.86868
   D128       0.33089   0.00027  -0.02818   0.06798   0.04107   0.37196
   D129      -1.55073   0.00016  -0.02166   0.08522   0.06406  -1.48667
         Item               Value     Threshold  Converged?
 Maximum Force            0.003324     0.000450     NO 
 RMS     Force            0.000480     0.000300     NO 
 Maximum Displacement     0.532820     0.001800     NO 
 RMS     Displacement     0.094598     0.001200     NO 
 Predicted change in Energy=-4.754937D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756972   -2.925937    3.048505
      2          6           0       -2.493397   -3.683386    1.716743
      3          6           0       -1.355642   -3.084305    0.934762
      4          6           0       -1.263836   -1.897316    0.227608
      5          7           0       -0.070472   -3.640306    0.864580
      6          6           0        0.751488   -2.814589    0.152735
      7          7           0        0.053685   -1.736410   -0.250058
      8          6           0       -1.587991    3.968660    2.839382
      9          6           0       -1.073712    4.670040    1.553804
     10          6           0       -0.269297    3.737066    0.687260
     11          6           0       -0.524113    2.441447    0.269398
     12          7           0        0.996839    4.035863    0.164717
     13          6           0        1.479195    2.959327   -0.524731
     14          7           0        0.572126    1.966208   -0.477392
     15          6           0        5.760495    0.222895    2.232582
     16          6           0        5.993254   -0.180229    0.761089
     17          6           0        4.722034   -0.254689   -0.042499
     18          6           0        3.397186   -0.009037    0.287423
     19          7           0        4.693471   -0.612613   -1.400155
     20          6           0        3.406604   -0.580865   -1.856430
     21          7           0        2.590951   -0.214819   -0.847571
     22          1           0       -3.589774   -3.395657    3.582263
     23          1           0       -3.023169   -1.878523    2.862578
     24          1           0       -1.879097   -2.948614    3.704813
     25          1           0       -3.401977   -3.662857    1.103718
     26          1           0       -2.285672   -4.740887    1.925714
     27          1           0       -2.037694   -1.167716    0.055668
     28          1           0        0.201931   -4.529209    1.272404
     29          1           0        1.791960   -3.009177   -0.046812
     30          1           0       -2.234786    3.116385    2.598458
     31          1           0       -2.176746    4.672174    3.436962
     32          1           0       -0.756410    3.610731    3.456812
     33          1           0       -1.929615    5.058197    0.986545
     34          1           0       -0.463507    5.541100    1.825142
     35          1           0       -1.393493    1.836805    0.471919
     36          1           0        1.477615    4.922589    0.279742
     37          1           0        2.438491    2.923641   -1.013643
     38          1           0        5.299075    1.215298    2.309740
     39          1           0        5.125175   -0.502885    2.754698
     40          1           0        6.718155    0.263223    2.760475
     41          1           0        6.503502   -1.153555    0.724430
     42          1           0        6.674641    0.543311    0.289958
     43          1           0        2.988925    0.292011    1.237609
     44          1           0        5.506111   -0.854815   -1.958620
     45          1           0        3.114482   -0.814522   -2.868163
     46          8           0       -1.039065    0.220735   -2.047238
     47          1           0       -1.519002   -0.528035   -2.452402
     48          1           0       -1.303713    1.086984   -2.410032
     49         29           0        0.622234    0.037343   -0.903834
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554603   0.000000
     3  C    2.541006   1.504951   0.000000
     4  C    3.353353   2.630474   1.384716   0.000000
     5  N    3.535129   2.568776   1.402044   2.206324   0.000000
     6  C    4.550514   3.705430   2.263694   2.215519   1.365339
     7  N    4.493916   3.761203   2.281846   1.410644   2.209672
     8  C    6.996122   7.786777   7.309301   6.429317   8.006190
     9  C    7.922522   8.474773   7.784123   6.702619   8.399010
    10  C    7.493971   7.814701   6.911765   5.739916   7.382180
    11  C    6.443439   6.594427   5.627441   4.401568   6.127622
    12  N    8.418669   8.612627   7.538165   6.349584   7.781550
    13  C    8.083901   8.057998   6.833148   5.628252   6.920030
    14  N    6.888246   6.791876   5.587321   4.335274   5.800588
    15  C    9.117463   9.146140   7.953699   7.606342   7.127126
    16  C    9.451859   9.230852   7.903803   7.476519   6.982235
    17  C    8.522054   8.180058   6.774948   6.213036   5.937449
    18  C    7.348846   7.088214   5.697868   5.029344   5.054095
    19  N    8.980599   8.414023   6.939228   6.307899   6.082031
    20  C    8.218724   7.563282   6.061103   5.281029   5.371604
    21  N    7.150514   6.667628   5.194831   4.341220   4.663539
    22  H    1.095031   2.182886   3.478152   4.348416   4.453217
    23  H    1.096588   2.202527   2.819757   3.168387   3.976720
    24  H    1.096321   2.206734   2.822339   3.684390   3.437512
    25  H    2.177448   1.096239   2.133250   2.907981   3.340153
    26  H    2.185595   1.097783   2.142710   3.466066   2.691542
    27  H    3.544823   3.048841   2.216149   1.077374   3.261595
    28  H    3.805276   2.859659   2.151229   3.188563   1.015221
    29  H    5.502790   4.682838   3.297959   3.263346   2.167397
    30  H    6.081519   6.861573   6.479918   5.630352   7.303661
    31  H    7.630128   8.536674   8.191348   7.368280   8.952701
    32  H    6.848137   7.697344   7.179367   6.404983   7.730958
    33  H    8.287496   8.790126   8.162871   7.028400   8.895799
    34  H    8.857048   9.445811   8.717012   7.650011   9.239879
    35  H    5.584047   5.764710   4.942973   3.744350   5.648302
    36  H    9.337940   9.586277   8.518612   7.350467   8.721340
    37  H    8.815409   8.685121   7.367981   6.203995   7.273789
    38  H    9.088206   9.223414   8.041294   7.556152   7.382235
    39  H    8.251409   8.320793   7.209500   7.010712   6.356941
    40  H   10.001587  10.075604   8.928907   8.648441   8.057134
    41  H    9.710770   9.398348   8.095566   7.818667   7.029986
    42  H   10.421161  10.195765   8.835204   8.305418   7.957977
    43  H    6.830071   6.788903   5.510580   4.888683   4.996216
    44  H    9.881265   9.246689   7.773413   7.190173   6.843077
    45  H    8.598779   7.791024   6.292548   5.470458   5.662363
    46  O    6.230517   5.614695   4.462716   3.116341   4.931986
    47  H    6.127192   5.318595   4.246656   3.020346   4.773556
    48  H    6.929006   6.418882   5.346962   3.983062   5.881431
    49  Cu   5.985068   5.515289   4.127604   2.929219   4.139110
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.345972   0.000000
     8  C    7.661834   6.692352   0.000000
     9  C    7.830327   6.750374   1.552135   0.000000
    10  C    6.652210   5.562537   2.534604   1.506129   0.000000
    11  C    5.409869   4.249492   3.173174   2.630283   1.384979
    12  N    6.854854   5.863507   3.720174   2.572728   1.401939
    13  C    5.858893   4.915026   4.663007   3.710011   2.265176
    14  N    4.825479   3.745643   4.435867   3.761018   2.280427
    15  C    6.216287   6.524574   8.270382   8.181945   7.148134
    16  C    5.897970   6.222748   8.888637   8.607876   7.387164
    17  C    4.728260   4.902251   8.121474   7.771217   6.432732
    18  C    3.858624   3.801540   6.869247   6.594423   5.257020
    19  N    4.774872   4.910526   8.855422   8.360186   6.921421
    20  C    4.009478   3.893300   8.227686   7.699022   6.215073
    21  N    3.338119   3.018275   6.968406   6.561876   5.114110
    22  H    5.562900   5.542073   7.667606   8.689113   8.383457
    23  H    4.739990   4.379010   6.020783   6.956792   6.621983
    24  H    4.422126   4.565751   6.977277   7.957347   7.509687
    25  H    4.344560   4.181567   8.033874   8.663751   8.046489
    26  H    4.009791   4.385596   8.785088   9.495932   8.802001
    27  H    3.240547   2.188777   5.859493   6.103530   5.251954
    28  H    2.120282   3.184273   8.824570   9.291536   8.300347
    29  H    1.077156   2.163988   8.273112   8.351312   7.092209
    30  H    7.076429   6.074600   1.096705   2.203007   2.810884
    31  H    8.684027   7.722622   1.094836   2.182423   3.474716
    32  H    7.380746   6.556604   1.095838   2.200967   2.814899
    33  H    8.358487   7.185357   2.176419   1.097733   2.142805
    34  H    8.607595   7.585255   2.183051   1.097597   2.141736
    35  H    5.132084   3.922173   3.191788   3.049583   2.218372
    36  H    7.772214   6.830120   4.106053   2.862915   2.150171
    37  H    6.093742   5.290221   5.670134   4.687992   3.299522
    38  H    6.447728   6.540586   7.435940   7.288285   6.324439
    39  H    5.589573   6.022471   8.066504   8.162567   7.166018
    40  H    7.202385   7.581359   9.095524   9.032679   8.074051
    41  H    6.014278   6.549007   9.807262   9.592513   8.354063
    42  H    6.810145   7.023234   9.300735   8.869283   7.653509
    43  H    3.979200   3.865654   6.085358   5.980982   4.773604
    44  H    5.559225   5.781466   9.829193   9.281985   7.838456
    45  H    4.325486   4.131928   8.807279   8.196047   6.693874
    46  O    4.154413   2.873043   6.182824   5.724074   4.520465
    47  H    4.143693   2.963754   6.944639   6.577839   5.441537
    48  H    5.100382   3.805203   5.995100   5.348195   4.205493
    49  Cu   3.044102   1.974050   5.861059   5.511633   4.124846
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205995   0.000000
    13  C    2.216322   1.366358   0.000000
    14  N    1.409003   2.208202   1.345846   0.000000
    15  C    6.947832   6.442609   5.781035   6.107558   0.000000
    16  C    7.042089   6.564698   5.646847   5.960675   1.543365
    17  C    5.906648   5.685846   4.591128   4.726864   2.546072
    18  C    4.624044   4.705097   3.626220   3.530935   3.069636
    19  N    6.271991   6.141843   4.884331   4.948463   3.877292
    20  C    5.394817   5.586249   4.245149   4.052603   4.786110
    21  N    4.243465   4.651260   3.378673   2.994923   4.441277
    22  H    7.378695   9.377853   9.107561   7.908970  10.116476
    23  H    5.624234   7.643225   7.426301   6.234061   9.053487
    24  H    6.533821   8.341834   8.004432   6.903246   8.401744
    25  H    6.800053   8.916367   8.386359   7.069638  10.016202
    26  H    7.578417   9.534534   8.914719   7.676396   9.459076
    27  H    3.919524   6.024742   5.453243   4.113003   8.214896
    28  H    7.079775   8.672907   7.806362   6.737157   7.375777
    29  H    5.930723   7.092922   5.995771   5.140802   5.602785
    30  H    2.967569   4.148727   4.855166   4.320014   8.510621
    31  H    4.211983   4.602621   5.656391   5.495518   9.178584
    32  H    3.403056   3.753999   4.612477   4.466254   7.446222
    33  H    3.055670   3.206977   4.278925   4.238186   9.168999
    34  H    3.468697   2.674951   3.995190   4.376535   8.196799
    35  H    1.078159   3.262501   3.241250   2.186686   7.542160
    36  H    3.187959   1.015214   2.121691   3.183292   6.651599
    37  H    3.264311   2.168855   1.077292   2.165077   5.372868
    38  H    6.290942   5.573683   5.066295   5.538593   1.097144
    39  H    6.838148   6.659684   6.002894   6.105168   1.096811
    40  H    7.962448   7.328317   6.745981   7.152455   1.094262
    41  H    7.906863   7.587271   6.612100   6.808709   2.172832
    42  H    7.444824   6.667161   5.787358   6.313014   2.170741
    43  H    4.230714   4.374463   3.535492   3.403686   2.945565
    44  H    7.224474   6.982896   5.728855   5.873365   4.335014
    45  H    5.803878   6.099919   4.733686   4.462266   5.839111
    46  O    3.250160   4.857248   4.019894   2.847284   8.034356
    47  H    4.149196   5.831633   4.986663   3.807195   8.689307
    48  H    3.101886   4.540679   3.847676   2.833180   8.497268
    49  Cu   2.910378   4.155754   3.068565   1.976077   6.022729
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505755   0.000000
    18  C    2.644472   1.387233   0.000000
    19  N    2.558782   1.404334   2.211918   0.000000
    20  C    3.701712   2.264308   2.218825   1.365731   0.000000
    21  N    3.763595   2.278430   1.407328   2.210018   1.347990
    22  H   10.494399   9.596392   8.434618  10.058925   9.297943
    23  H    9.412563   8.429976   7.165708   8.906176   8.080529
    24  H    8.848919   8.054471   6.939656   8.643856   8.029464
    25  H   10.025790   8.884198   7.761789   9.006090   8.038528
    26  H    9.523475   8.550309   7.574251   8.764274   8.000776
    27  H    8.122122   6.821816   5.561850   6.909135   5.800077
    28  H    7.260475   6.358603   5.622437   6.531174   5.970675
    29  H    5.128988   4.021512   3.418962   3.999228   3.431981
    30  H    9.052305   8.169219   6.843117   8.825819   8.083376
    31  H    9.871930   9.163721   7.931081   9.926054   9.316019
    32  H    8.197333   7.563068   6.356108   8.433740   7.945483
    33  H    9.500726   8.574971   7.385150   9.039895   8.267815
    34  H    8.692271   7.998068   6.933509   8.652465   8.124666
    35  H    7.662641   6.483721   5.137293   6.823155   5.857241
    36  H    6.830918   6.118358   5.292046   6.618326   6.210655
    37  H    5.041827   4.032303   3.348502   4.211818   3.732170
    38  H    2.197203   2.833172   3.034129   4.179872   4.915752
    39  H    2.198213   2.836977   3.052421   4.178662   4.921592
    40  H    2.172482   3.479856   4.149572   4.709276   5.744099
    41  H    1.099573   2.137702   3.339176   2.843008   4.071804
    42  H    1.099893   2.135418   3.323674   2.849154   4.068270
    43  H    3.078323   2.222887   1.077107   3.268275   3.241827
    44  H    2.844151   2.155562   3.194937   1.015347   2.119769
    45  H    4.675588   3.298789   3.269014   2.165415   1.078673
    46  O    7.582940   6.118436   5.018343   5.828821   4.521387
    47  H    8.178110   6.695736   5.651983   6.301524   4.961812
    48  H    8.056523   6.611727   5.529556   6.314642   5.027453
    49  Cu   5.627358   4.199469   3.020200   4.152560   3.007049
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.242725   0.000000
    23  H    6.931917   1.772197   0.000000
    24  H    6.941121   1.772366   1.778583   0.000000
    25  H    7.184127   2.499970   2.533956   3.097580   0.000000
    26  H    7.208180   2.500895   3.100765   2.557878   1.756122
    27  H    4.811259   4.450792   3.058620   4.063620   3.030743
    28  H    5.368024   4.582294   4.467221   3.570094   3.710414
    29  H    3.014637   6.502508   5.738327   5.249287   5.359851
    30  H    6.801454   6.723880   5.063637   6.175334   7.039510
    31  H    8.060450   8.191927   6.630082   7.631301   8.741737
    32  H    6.660883   7.558648   5.968519   6.659349   8.089571
    33  H    7.183606   8.997863   7.268662   8.455800   8.845245
    34  H    7.042990   9.629467   7.917004   8.809784   9.688544
    35  H    4.671832   6.471209   4.709008   5.795485   5.888927
    36  H    5.376180  10.284857   8.554719   9.217074   9.909553
    37  H    3.146546   9.868934   8.241092   8.682670   9.054073
    38  H    4.398611  10.094149   8.895904   8.414900  10.047845
    39  H    4.413798   9.219725   8.264354   7.479582   9.242483
    40  H    5.502757  10.968872   9.974513   9.226073  10.980712
    41  H    4.319776  10.726997   9.790543   9.075951  10.225409
    42  H    4.306421  11.476627  10.321395   9.849935  10.949534
    43  H    2.182483   7.897821   6.595227   6.347155   7.516817
    44  H    3.184680  10.949539   9.850917   9.539380   9.829398
    45  H    2.171755   9.654910   8.464293   8.526089   8.145740
    46  O    3.847847   7.160704   5.696477   6.620915   5.531199
    47  H    4.423269   6.994893   5.686418   6.625720   5.100852
    48  H    4.393676   7.824816   6.288973   7.349044   6.269780
    49  Cu   1.985598   7.046387   5.580803   6.034254   5.823746
                   26         27         28         29         30
    26  H    0.000000
    27  H    4.040559   0.000000
    28  H    2.580657   4.218531   0.000000
    29  H    4.849409   4.250615   2.564960   0.000000
    30  H    7.886184   4.985795   8.133334   7.793243   0.000000
    31  H    9.534226   6.749578   9.747250   9.321505   1.768315
    32  H    8.627423   6.003584   8.482257   7.911557   1.779535
    33  H    9.850425   6.296047   9.825659   8.944298   2.542052
    34  H   10.442684   7.114585  10.107396   9.038726   3.100756
    35  H    6.795259   3.100872   6.611527   5.822347   2.620547
    36  H   10.500206   7.035582   9.589016   7.944706   4.735054
    37  H    9.471142   6.157829   8.110067   6.045749   5.909648
    38  H    9.651528   8.036652   7.749600   5.974895   7.775381
    39  H    8.577211   7.683324   6.530453   5.023971   8.203204
    40  H   10.334740   9.275153   8.224533   6.546515   9.397975
    41  H    9.568784   8.567350   7.169736   5.122185   9.904648
    42  H   10.530227   8.881852   8.282007   6.047658   9.556557
    43  H    7.322904   5.366068   5.568906   3.739024   6.092303
    44  H    9.534228   7.814363   7.216303   4.700128   9.821349
    45  H    8.219444   5.934513   6.279024   3.811246   8.599456
    46  O    6.477350   2.710584   5.926387   4.738009   5.603305
    47  H    6.124035   2.639820   5.731072   4.785958   6.269397
    48  H    7.329872   3.420830   6.882509   5.652126   5.483643
    49  Cu   6.268472   3.073764   5.076029   3.374023   5.468922
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.773248   0.000000
    33  H    2.492916   3.094154   0.000000
    34  H    2.507624   2.544497   1.756677   0.000000
    35  H    4.176635   3.530194   3.305999   4.051899   0.000000
    36  H    4.835813   4.099465   3.482409   2.557102   4.219271
    37  H    6.645725   5.537549   5.257132   4.830257   4.251142
    38  H    8.313153   6.612320   8.292930   7.221825   6.968093
    39  H    8.975788   7.211647   9.155439   8.284153   7.292343
    40  H    9.950666   8.219478  10.046021   8.961423   8.573942
    41  H   10.800170   9.103333  10.477216   9.724670   8.447991
    42  H   10.261491   8.640518   9.741800   8.848042   8.173189
    43  H    7.120894   5.474148   6.853583   6.310104   4.709379
    44  H   10.894320   9.406763   9.946243   9.532100   7.794670
    45  H    9.892195   8.635507   8.648151   8.673122   6.205443
    46  O    7.154445   6.470435   5.779097   6.605519   3.013877
    47  H    7.884124   7.254636   6.572743   7.499724   3.762962
    48  H    6.913980   6.410047   5.262986   6.203370   2.979251
    49  Cu   6.939629   5.803877   5.940912   6.238387   3.032147
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.567474   0.000000
    38  H    5.698110   4.705980   0.000000
    39  H    6.990413   5.758449   1.783362   0.000000
    40  H    7.438211   6.295817   1.767313   1.767637   0.000000
    41  H    7.897900   6.014045   3.094401   2.538729   2.489743
    42  H    6.796121   5.030935   2.534417   3.093592   2.486724
    43  H    4.964254   3.506648   2.709007   2.738062   4.028289
    44  H    7.390362   4.957823   4.748382   4.741765   4.998892
    45  H    6.745598   4.227301   5.975223   5.979680   6.769753
    46  O    5.818586   4.524093   7.755284   7.847297   9.126356
    47  H    6.793646   5.444800   8.497257   8.441541   9.780130
    48  H    5.448168   4.396283   8.117236   8.398377   9.579306
    49  Cu   5.098838   3.411973   5.795470   5.826936   7.116069
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759946   0.000000
    43  H    3.834745   3.813883   0.000000
    44  H    2.877984   2.894188   4.226975   0.000000
    45  H    4.950467   4.948957   4.254120   2.559059   0.000000
    46  O    8.152370   8.066462   5.198076   6.633551   4.358627
    47  H    8.651250   8.706556   5.883032   7.050023   4.660913
    48  H    8.706175   8.440360   5.688937   7.095637   4.831776
    49  Cu   6.217620   6.189732   3.201852   5.075508   3.285661
                   46         47         48         49
    46  O    0.000000
    47  H    0.977320   0.000000
    48  H    0.975729   1.629856   0.000000
    49  Cu   2.025073   2.702334   2.660762   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.049980   -0.903487    2.075621
      2          6           0       -4.913232   -1.834744    0.838345
      3          6           0       -3.511096   -1.856074    0.292049
      4          6           0       -2.791269   -0.898837   -0.402923
      5          7           0       -2.604323   -2.906348    0.493078
      6          6           0       -1.395168   -2.583052   -0.052426
      7          7           0       -1.473582   -1.359194   -0.607099
      8          6           0       -0.987784    4.791774    1.984647
      9          6           0       -0.004338    5.073520    0.817352
     10          6           0        0.452985    3.804124    0.148088
     11          6           0       -0.261602    2.701404   -0.289565
     12          7           0        1.792945    3.485004   -0.112872
     13          6           0        1.872393    2.240502   -0.671295
     14          7           0        0.631400    1.733570   -0.790698
     15          6           0        3.987019   -1.745212    2.942956
     16          6           0        4.274723   -2.358779    1.556327
     17          6           0        3.259220   -1.972673    0.513747
     18          6           0        2.137318   -1.158319    0.564547
     19          7           0        3.315706   -2.423496   -0.815058
     20          6           0        2.271821   -1.899187   -1.522606
     21          7           0        1.533645   -1.120966   -0.706183
     22          1           0       -6.083102   -0.919984    2.438224
     23          1           0       -4.798161    0.133007    1.821118
     24          1           0       -4.398559   -1.226375    2.896178
     25          1           0       -5.600280   -1.496358    0.053999
     26          1           0       -5.225131   -2.853270    1.103769
     27          1           0       -3.128511    0.067024   -0.740731
     28          1           0       -2.820607   -3.779727    0.963295
     29          1           0       -0.525204   -3.217943   -0.033973
     30          1           0       -1.887275    4.272066    1.633108
     31          1           0       -1.307131    5.735673    2.438233
     32          1           0       -0.516002    4.182427    2.763735
     33          1           0       -0.493258    5.725546    0.081935
     34          1           0        0.865657    5.628732    1.190940
     35          1           0       -1.327771    2.544538   -0.256301
     36          1           0        2.582645    4.092759    0.081207
     37          1           0        2.790114    1.753041   -0.955422
     38          1           0        3.996480   -0.648680    2.907564
     39          1           0        3.019326   -2.076868    3.338642
     40          1           0        4.758726   -2.058299    3.652783
     41          1           0        4.309625   -3.454539    1.640908
     42          1           0        5.273256   -2.043300    1.219919
     43          1           0        1.741232   -0.616593    1.407048
     44          1           0        4.026321   -3.042292   -1.193273
     45          1           0        2.088900   -2.091091   -2.568191
     46          8           0       -1.276049    0.678707   -2.622618
     47          1           0       -1.954464    0.164836   -3.103080
     48          1           0       -1.070608    1.533068   -3.046773
     49         29           0       -0.087049   -0.069062   -1.163837
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1925479      0.1747013      0.1184838
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2224.7839973959 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13202 LenP2D=   51959.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.57D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998578    0.001334   -0.002424    0.053245 Ang=   6.11 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.58794966     A.U. after   17 cycles
            NFock= 17  Conv=0.59D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13202 LenP2D=   51959.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000070885   -0.000106317    0.000146585
      3        6          -0.000043974    0.000124584    0.000262964
      4        6           0.000643901   -0.000785261   -0.000003690
      5        7           0.000028428   -0.000447442   -0.000248355
      6        6           0.000588918    0.000100991   -0.000681805
      7        7          -0.002520960    0.001285639    0.000960063
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000215264   -0.000463737    0.000511613
     10        6          -0.000092399   -0.000054440    0.000199946
     11        6          -0.000049937    0.000210157    0.000274309
     12        7           0.000170196    0.000542556   -0.000252674
     13        6          -0.000096090   -0.000227549   -0.000018670
     14        7          -0.001306994   -0.000090116    0.000128156
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000095016    0.000092446    0.000063872
     17        6          -0.000023882    0.000364901    0.000260738
     18        6           0.000345416   -0.000202134   -0.000387233
     19        7          -0.000027509   -0.000046397   -0.000340020
     20        6          -0.000238297   -0.000246417   -0.000080274
     21        7           0.000920515    0.000072523    0.001037712
     22        1          -0.000044072    0.000056058    0.000129268
     23        1          -0.000002557   -0.000092801   -0.000052754
     24        1           0.000082452   -0.000023330    0.000048902
     25        1          -0.000006484   -0.000036624   -0.000080553
     26        1          -0.000017316    0.000082736    0.000171349
     27        1           0.000128759    0.000362611   -0.000106795
     28        1          -0.000133794    0.000162222   -0.000126865
     29        1          -0.000022132    0.000033925    0.000067961
     30        1          -0.000207412    0.000139946    0.000042950
     31        1          -0.000048564   -0.000042478    0.000036816
     32        1           0.000071229   -0.000072849    0.000131674
     33        1           0.000098813    0.000011507   -0.000373308
     34        1           0.000170641   -0.000061169    0.000383752
     35        1           0.000325242   -0.000056424    0.000015499
     36        1          -0.000055355   -0.000164182   -0.000136269
     37        1          -0.000025400    0.000116537   -0.000200295
     38        1          -0.000013593   -0.000052858    0.000012114
     39        1          -0.000055639   -0.000046308   -0.000019277
     40        1           0.000012926   -0.000013204    0.000063377
     41        1          -0.000058222   -0.000093046    0.000105514
     42        1           0.000038173   -0.000100596   -0.000088805
     43        1          -0.000094351   -0.000007788   -0.000023104
     44        1          -0.000093169    0.000086745    0.000127014
     45        1          -0.000137613    0.000040363    0.000011278
     46        8          -0.000680751   -0.000614477   -0.000378042
     47        1          -0.000067221    0.000780105   -0.000254984
     48        1          -0.001205526    0.000503805   -0.001057264
     49       29           0.003916896   -0.001576944    0.000637171
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003916896 RMS     0.000525188

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002617583 RMS     0.000284092
 Search for a local minimum.
 Step number  12 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   11   12
 DE= -4.59D-04 DEPred=-4.75D-04 R= 9.65D-01
 TightC=F SS=  1.41D+00  RLast= 4.57D-01 DXNew= 3.1970D+00 1.3714D+00
 Trust test= 9.65D-01 RLast= 4.57D-01 DXMaxT set to 1.90D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00063   0.00230   0.00230   0.00234   0.00682
     Eigenvalues ---    0.00763   0.00864   0.01386   0.01409   0.01463
     Eigenvalues ---    0.01546   0.01703   0.01813   0.01840   0.01853
     Eigenvalues ---    0.01870   0.01893   0.01922   0.01963   0.01973
     Eigenvalues ---    0.02008   0.02112   0.02134   0.02175   0.02212
     Eigenvalues ---    0.02267   0.02287   0.02312   0.02832   0.03562
     Eigenvalues ---    0.03927   0.04059   0.04196   0.04842   0.04919
     Eigenvalues ---    0.05300   0.05323   0.05336   0.05357   0.05381
     Eigenvalues ---    0.05387   0.05563   0.05573   0.05581   0.06805
     Eigenvalues ---    0.09273   0.09349   0.09468   0.09548   0.10222
     Eigenvalues ---    0.11116   0.12557   0.12812   0.12893   0.12990
     Eigenvalues ---    0.13406   0.14043   0.14786   0.15727   0.15981
     Eigenvalues ---    0.15997   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16002   0.16008   0.16011   0.16023
     Eigenvalues ---    0.16072   0.16119   0.16346   0.22016   0.22086
     Eigenvalues ---    0.22478   0.22687   0.22782   0.23219   0.23422
     Eigenvalues ---    0.23522   0.23630   0.24482   0.24891   0.24942
     Eigenvalues ---    0.27175   0.27279   0.28050   0.30395   0.31781
     Eigenvalues ---    0.31891   0.32021   0.33690   0.33711   0.33785
     Eigenvalues ---    0.33808   0.33910   0.33943   0.34021   0.34024
     Eigenvalues ---    0.34089   0.34093   0.34135   0.34170   0.34223
     Eigenvalues ---    0.34271   0.34489   0.36133   0.36193   0.36286
     Eigenvalues ---    0.36341   0.36351   0.36382   0.39316   0.39452
     Eigenvalues ---    0.40334   0.42641   0.42861   0.43038   0.45418
     Eigenvalues ---    0.45422   0.45532   0.45541   0.45585   0.46907
     Eigenvalues ---    0.47714   0.49449   0.49552   0.49836   0.53547
     Eigenvalues ---    0.54448   0.54637   0.613181000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10    9    8
 RFO step:  Lambda=-8.30562263D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.44237   -0.48930    0.64305   -0.88611    0.28999
 Iteration  1 RMS(Cart)=  0.11493883 RMS(Int)=  0.01227345
 Iteration  2 RMS(Cart)=  0.03911985 RMS(Int)=  0.00119609
 Iteration  3 RMS(Cart)=  0.00148025 RMS(Int)=  0.00084439
 New curvilinear step failed, DQL= 2.05D-05 SP=-2.95D-01.
 ITry= 1 IFail=1 DXMaxC= 8.49D-01 DCOld= 1.00D+10 DXMaxT= 1.90D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11392257 RMS(Int)=  0.01013845
 Iteration  2 RMS(Cart)=  0.02986512 RMS(Int)=  0.00092067
 Iteration  3 RMS(Cart)=  0.00090851 RMS(Int)=  0.00078307
 New curvilinear step failed, DQL= 1.00D-05 SP=-2.71D-01.
 ITry= 2 IFail=1 DXMaxC= 7.97D-01 DCOld= 1.00D+10 DXMaxT= 1.90D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11316254 RMS(Int)=  0.00829504
 Iteration  2 RMS(Cart)=  0.02105495 RMS(Int)=  0.00075977
 Iteration  3 RMS(Cart)=  0.00048379 RMS(Int)=  0.00072565
 New curvilinear step failed, DQL= 3.80D-05 SP=-2.67D-02.
 ITry= 3 IFail=1 DXMaxC= 7.45D-01 DCOld= 1.00D+10 DXMaxT= 1.90D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11257936 RMS(Int)=  0.00696490
 Iteration  2 RMS(Cart)=  0.01359630 RMS(Int)=  0.00067491
 Iteration  3 RMS(Cart)=  0.00016911 RMS(Int)=  0.00067202
 New curvilinear step failed, DQL= 2.54D-04 SP=-1.16D-03.
 ITry= 4 IFail=1 DXMaxC= 6.94D-01 DCOld= 1.00D+10 DXMaxT= 1.90D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10899305 RMS(Int)=  0.00605298
 Iteration  2 RMS(Cart)=  0.00988732 RMS(Int)=  0.00062141
 New curvilinear step failed, DQL= 5.44D-04 SP=-4.48D-02.
 ITry= 5 IFail=1 DXMaxC= 6.43D-01 DCOld= 1.00D+10 DXMaxT= 1.90D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10123472 RMS(Int)=  0.00516476
 Iteration  2 RMS(Cart)=  0.00828348 RMS(Int)=  0.00057598
 New curvilinear step failed, DQL= 3.68D-04 SP=-1.27D-01.
 ITry= 6 IFail=1 DXMaxC= 5.92D-01 DCOld= 1.00D+10 DXMaxT= 1.90D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09299530 RMS(Int)=  0.00432220
 Iteration  2 RMS(Cart)=  0.00690868 RMS(Int)=  0.00053481
 New curvilinear step failed, DQL= 2.56D-04 SP=-1.72D-01.
 ITry= 7 IFail=1 DXMaxC= 5.41D-01 DCOld= 1.00D+10 DXMaxT= 1.90D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08477042 RMS(Int)=  0.00355354
 Iteration  2 RMS(Cart)=  0.00566204 RMS(Int)=  0.00049771
 New curvilinear step failed, DQL= 1.72D-04 SP=-2.12D-01.
 ITry= 8 IFail=1 DXMaxC= 4.90D-01 DCOld= 1.00D+10 DXMaxT= 1.90D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07658636 RMS(Int)=  0.00286064
 Iteration  2 RMS(Cart)=  0.00454344 RMS(Int)=  0.00046467
 New curvilinear step failed, DQL= 1.12D-04 SP=-2.48D-01.
 ITry= 9 IFail=1 DXMaxC= 4.39D-01 DCOld= 1.00D+10 DXMaxT= 1.90D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06848033 RMS(Int)=  0.00224555
 Iteration  2 RMS(Cart)=  0.00355281 RMS(Int)=  0.00043570
 New curvilinear step failed, DQL= 6.90D-05 SP=-2.81D-01.
 ITry=10 IFail=1 DXMaxC= 3.89D-01 DCOld= 1.00D+10 DXMaxT= 1.90D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.02933378 RMS(Int)=  0.03840962 XScale=  5.00047610
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.02933566 RMS(Int)=  0.02890803 XScale=  2.49905490
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.02938057 RMS(Int)=  0.01962913 XScale=  1.66456084
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.02959563 RMS(Int)=  0.01088116 XScale=  1.24666491
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.03057984 RMS(Int)=  0.00416742 XScale=  0.99338969
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00611597 RMS(Int)=  0.00903740 XScale=  1.18665644
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00615845 RMS(Int)=  0.00717605 XScale=  1.13205705
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00621947 RMS(Int)=  0.00526990 XScale=  1.08216061
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00632262 RMS(Int)=  0.00326023 XScale=  1.03642260
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00660518 RMS(Int)=  0.00118287 XScale=  0.99471175
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00132104 RMS(Int)=  0.00275659 XScale=  1.02797151
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00132941 RMS(Int)=  0.00223619 XScale=  1.01975946
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00134188 RMS(Int)=  0.00170073 XScale=  1.01185365
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00136497 RMS(Int)=  0.00117235 XScale=  1.00441795
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00143803 RMS(Int)=  0.00081887 XScale=  0.99805642
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00028761 RMS(Int)=  0.00106412 XScale=  1.00315972
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00029034 RMS(Int)=  0.00096627 XScale=  1.00197612
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00029457 RMS(Int)=  0.00088460 XScale=  1.00089951
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00030242 RMS(Int)=  0.00082741 XScale=  0.99999834
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00006606 RMS(Int)=  0.00009433 XScale=  5.04875042
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00006597 RMS(Int)=  0.00007177 XScale=  2.52566097
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00006586 RMS(Int)=  0.00004973 XScale=  1.68464806
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00006574 RMS(Int)=  0.00002939 XScale=  1.26413462
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00006567 RMS(Int)=  0.00001789 XScale=  1.01174115
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000352 RMS(Int)=  0.00001786 XScale=  1.01181130
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20992   0.00015   0.00000   0.00000   0.00000  -5.20992
    Y1       -5.52922  -0.00001   0.00000   0.00000  -0.00001  -5.52922
    Z1        5.76084   0.00019   0.00000   0.00000   0.00000   5.76084
    X8       -3.00087  -0.00014   0.00000   0.00000   0.00000  -3.00087
    Y8        7.49968  -0.00032   0.00000   0.00000   0.00001   7.49969
    Z8        5.36565   0.00050   0.00000   0.00000   0.00000   5.36565
   X15       10.88576   0.00011   0.00000   0.00000   0.00000  10.88576
   Y15        0.42121  -0.00022   0.00000   0.00000   0.00000   0.42121
   Z15        4.21897   0.00023   0.00000   0.00000   0.00000   4.21897
    R1        2.93777  -0.00006  -0.00023  -0.00080  -0.00050   2.93728
    R2        2.06931   0.00007   0.00043   0.00015   0.00059   2.06990
    R3        2.07225  -0.00008  -0.00041  -0.00020  -0.00060   2.07165
    R4        2.07175   0.00010   0.00000   0.00013   0.00014   2.07188
    R5        2.84395   0.00018   0.00041   0.00112   0.00128   2.84523
    R6        2.07159   0.00005  -0.00002   0.00047   0.00047   2.07206
    R7        2.07451  -0.00005   0.00042  -0.00032   0.00012   2.07463
    R8        2.61673   0.00014   0.00021   0.00030  -0.00065   2.61609
    R9        2.64948   0.00008   0.00039   0.00026   0.00149   2.65097
   R10        2.66573  -0.00058  -0.00123  -0.00208  -0.00392   2.66181
   R11        2.03594   0.00017   0.00067   0.00050   0.00153   2.03747
   R12        2.58012   0.00016   0.00018   0.00049   0.00139   2.58151
   R13        1.91849  -0.00023  -0.00040  -0.00041  -0.00062   1.91787
   R14        2.54352   0.00006   0.00078   0.00006   0.00112   2.54464
   R15        2.03553  -0.00004  -0.00014  -0.00020  -0.00018   2.03535
   R16        3.73041  -0.00015   0.00289  -0.00572  -0.00363   3.72679
   R17        2.93311  -0.00038  -0.00080  -0.00298  -0.00206   2.93105
   R18        2.07247   0.00000   0.00004   0.00019   0.00155   2.07402
   R19        2.06894   0.00002   0.00026  -0.00008   0.00026   2.06920
   R20        2.07083   0.00015   0.00001   0.00014   0.00143   2.07226
   R21        2.84617   0.00003   0.00055   0.00130   0.00070   2.84687
   R22        2.07442   0.00012   0.00044   0.00117   0.00282   2.07724
   R23        2.07416   0.00014   0.00029   0.00047   0.00196   2.07612
   R24        2.61723   0.00006   0.00044   0.00057  -0.00059   2.61664
   R25        2.64928   0.00025   0.00020   0.00073   0.00139   2.65067
   R26        2.66263   0.00006  -0.00190  -0.00007  -0.00335   2.65928
   R27        2.03743  -0.00023  -0.00024  -0.00102  -0.00124   2.03619
   R28        2.58204   0.00006   0.00017   0.00014   0.00096   2.58300
   R29        1.91848  -0.00019  -0.00036  -0.00029  -0.00064   1.91784
   R30        2.54328  -0.00004   0.00036   0.00019   0.00054   2.54382
   R31        2.03579   0.00006  -0.00008   0.00006   0.00006   2.03585
   R32        3.73424   0.00019  -0.00135  -0.00201  -0.00477   3.72948
   R33        2.91654  -0.00011  -0.00080  -0.00062  -0.00119   2.91534
   R34        2.07330  -0.00004  -0.00002  -0.00002  -0.00002   2.07328
   R35        2.07267   0.00005  -0.00011   0.00024   0.00015   2.07282
   R36        2.06786   0.00004   0.00025   0.00000   0.00026   2.06811
   R37        2.84546  -0.00013  -0.00061  -0.00018  -0.00103   2.84444
   R38        2.07789   0.00005   0.00016   0.00010   0.00027   2.07816
   R39        2.07850   0.00000   0.00035  -0.00005   0.00032   2.07882
   R40        2.62149  -0.00029  -0.00072  -0.00040  -0.00177   2.61972
   R41        2.65381   0.00025  -0.00015   0.00085   0.00091   2.65472
   R42        2.65946  -0.00038  -0.00062  -0.00141  -0.00247   2.65700
   R43        2.03544   0.00001   0.00008  -0.00014  -0.00006   2.03538
   R44        2.58086   0.00003   0.00053   0.00052   0.00141   2.58227
   R45        1.91873  -0.00017  -0.00026  -0.00038  -0.00064   1.91809
   R46        2.54733  -0.00015   0.00002  -0.00026  -0.00020   2.54713
   R47        2.03840   0.00002   0.00008   0.00001   0.00009   2.03848
   R48        3.75224   0.00056   0.00135   0.00698   0.00793   3.76017
   R49        1.84687  -0.00046  -0.00366  -0.00228  -0.00571   1.84116
   R50        1.84386   0.00117   0.00016   0.00182   0.00202   1.84588
   R51        3.82683   0.00262  -0.00753   0.01573   0.00840   3.83523
    A1        1.91507   0.00021   0.00080   0.00156   0.00235   1.91742
    A2        1.94045  -0.00012  -0.00026  -0.00053  -0.00080   1.93965
    A3        1.94657  -0.00004  -0.00055  -0.00096  -0.00150   1.94507
    A4        1.88362  -0.00004  -0.00049  -0.00080  -0.00128   1.88234
    A5        1.88422  -0.00006   0.00059   0.00047   0.00106   1.88528
    A6        1.89193   0.00006  -0.00007   0.00028   0.00020   1.89213
    A7        1.95989  -0.00005   0.00209  -0.00042   0.00067   1.96055
    A8        1.90647   0.00000  -0.00041  -0.00078  -0.00125   1.90522
    A9        1.91597  -0.00005  -0.00057  -0.00044  -0.00040   1.91557
   A10        1.90558  -0.00002   0.00014   0.00104   0.00148   1.90707
   A11        1.91699   0.00010  -0.00113   0.00048  -0.00034   1.91666
   A12        1.85596   0.00002  -0.00023   0.00016  -0.00021   1.85576
   A13        2.28724   0.00006   0.00044  -0.00086  -0.00245   2.28479
   A14        2.16655   0.00011  -0.00046   0.00109   0.00235   2.16890
   A15        1.82720  -0.00017   0.00096  -0.00012   0.00089   1.82809
   A16        1.90988   0.00021  -0.00021   0.00027   0.00030   1.91019
   A17        2.23240   0.00024  -0.00003   0.00307   0.00246   2.23486
   A18        2.14073  -0.00045   0.00027  -0.00350  -0.00381   2.13692
   A19        1.91570  -0.00003  -0.00144  -0.00038  -0.00208   1.91362
   A20        2.18104  -0.00004   0.00108  -0.00039   0.00086   2.18190
   A21        2.18637   0.00008   0.00055   0.00072   0.00128   2.18766
   A22        1.90536  -0.00007   0.00079  -0.00029  -0.00018   1.90518
   A23        2.17590   0.00003  -0.00032  -0.00005  -0.00013   2.17577
   A24        2.20192   0.00004  -0.00044   0.00034   0.00031   2.20223
   A25        1.86660   0.00006  -0.00014   0.00055   0.00089   1.86749
   A26        2.07560   0.00091   0.00385   0.00175   0.00175   2.07735
   A27        2.30441  -0.00095   0.00002   0.00390   0.00623   2.31064
   A28        1.94403   0.00003   0.00017   0.00181   0.00218   1.94621
   A29        1.91760   0.00003   0.00115   0.00006   0.00074   1.91834
   A30        1.94210   0.00011  -0.00063  -0.00042  -0.00081   1.94129
   A31        1.87771  -0.00013  -0.00171  -0.00415  -0.00585   1.87186
   A32        1.89388   0.00001   0.00052   0.00209   0.00266   1.89653
   A33        1.88644  -0.00006   0.00047   0.00047   0.00089   1.88733
   A34        1.95367   0.00066  -0.00030   0.00410   0.00035   1.95401
   A35        1.90652  -0.00005   0.00041   0.00011   0.00163   1.90815
   A36        1.91566  -0.00029  -0.00091  -0.00255  -0.00237   1.91328
   A37        1.91576  -0.00039   0.00184  -0.00126   0.00145   1.91720
   A38        1.91442  -0.00014  -0.00083  -0.00157  -0.00154   1.91288
   A39        1.85522   0.00018  -0.00019   0.00100   0.00051   1.85573
   A40        2.28472   0.00009   0.00064   0.00011  -0.00193   2.28279
   A41        2.17096  -0.00004  -0.00108   0.00039   0.00144   2.17240
   A42        1.82667  -0.00006   0.00062   0.00025   0.00115   1.82781
   A43        1.90953   0.00008   0.00011   0.00012   0.00042   1.90995
   A44        2.23484   0.00013   0.00089   0.00231   0.00301   2.23786
   A45        2.13858  -0.00021  -0.00126  -0.00259  -0.00397   2.13462
   A46        1.91663  -0.00009  -0.00142  -0.00094  -0.00276   1.91387
   A47        2.17928   0.00013   0.00051   0.00106   0.00177   2.18105
   A48        2.18727  -0.00004   0.00090  -0.00012   0.00099   2.18826
   A49        1.90256   0.00012   0.00088   0.00101   0.00107   1.90364
   A50        2.17664  -0.00011   0.00029  -0.00048   0.00025   2.17689
   A51        2.20393  -0.00001  -0.00121  -0.00047  -0.00128   2.20265
   A52        1.86933  -0.00006  -0.00020  -0.00049   0.00002   1.86936
   A53        2.05255   0.00031   0.00588  -0.00101   0.00110   2.05366
   A54        2.34006  -0.00027  -0.00541   0.00061  -0.00190   2.33815
   A55        1.94630   0.00003  -0.00017  -0.00007  -0.00023   1.94606
   A56        1.94806  -0.00009   0.00038  -0.00094  -0.00055   1.94751
   A57        1.91516   0.00008  -0.00003   0.00089   0.00086   1.91602
   A58        1.89807   0.00000  -0.00072  -0.00029  -0.00101   1.89705
   A59        1.87633  -0.00002   0.00022   0.00043   0.00064   1.87697
   A60        1.87724   0.00000   0.00033   0.00002   0.00034   1.87759
   A61        1.97623  -0.00051  -0.00138  -0.00302  -0.00510   1.97113
   A62        1.91026   0.00014   0.00073  -0.00018   0.00095   1.91121
   A63        1.90710   0.00016  -0.00002   0.00136   0.00134   1.90844
   A64        1.90731   0.00014   0.00037   0.00076   0.00134   1.90865
   A65        1.90386   0.00015  -0.00004   0.00076   0.00094   1.90480
   A66        1.85516  -0.00006   0.00045   0.00055   0.00090   1.85606
   A67        2.30581  -0.00029   0.00067  -0.00126  -0.00156   2.30424
   A68        2.14804   0.00036  -0.00056   0.00152   0.00194   2.14998
   A69        1.82930  -0.00007  -0.00007  -0.00029  -0.00038   1.82892
   A70        1.90649   0.00010   0.00134   0.00077   0.00234   1.90882
   A71        2.24118   0.00005  -0.00013   0.00037   0.00013   2.24131
   A72        2.13552  -0.00015  -0.00122  -0.00114  -0.00246   2.13306
   A73        1.91370  -0.00008  -0.00092  -0.00066  -0.00171   1.91199
   A74        2.18494  -0.00001   0.00008  -0.00029  -0.00015   2.18479
   A75        2.18454   0.00010   0.00083   0.00096   0.00185   2.18639
   A76        1.90331  -0.00010   0.00116   0.00024   0.00110   1.90442
   A77        2.16941   0.00020   0.00031   0.00127   0.00171   2.17113
   A78        2.21046  -0.00009  -0.00146  -0.00151  -0.00283   2.20763
   A79        1.87198   0.00015  -0.00144  -0.00006  -0.00136   1.87062
   A80        2.18010   0.00048   0.00027  -0.00276  -0.00416   2.17594
   A81        2.23093  -0.00063   0.00113   0.00271   0.00535   2.23628
   A82        1.97452  -0.00115   0.00580  -0.00925  -0.00380   1.97072
   A83        2.17433   0.00007  -0.00209   0.00393   0.00152   2.17584
   A84        2.10929   0.00110   0.00436  -0.00481  -0.00098   2.10832
   A85        2.49525  -0.00082   0.00791   0.02626   0.03024   2.52550
   A86        1.73358   0.00037  -0.00512  -0.00167  -0.00491   1.72868
   A87        1.60289  -0.00011   0.00000  -0.00987  -0.01172   1.59117
   A88        1.71428   0.00018  -0.01399  -0.00878  -0.02218   1.69210
   A89        1.58344   0.00003  -0.00106  -0.00991  -0.00831   1.57514
   A90        2.56972  -0.00010   0.02819   0.02536   0.05364   2.62336
    D1       -3.14093  -0.00005  -0.00180   0.00181  -0.00013  -3.14107
    D2        1.02561   0.00001  -0.00305   0.00131  -0.00158   1.02403
    D3       -1.00309   0.00002  -0.00221   0.00182  -0.00039  -1.00348
    D4        1.05990  -0.00005  -0.00154   0.00214   0.00045   1.06034
    D5       -1.05674   0.00001  -0.00279   0.00164  -0.00100  -1.05775
    D6       -3.08544   0.00001  -0.00195   0.00214   0.00019  -3.08526
    D7       -1.05396  -0.00002  -0.00089   0.00282   0.00178  -1.05218
    D8        3.11258   0.00004  -0.00214   0.00232   0.00033   3.11291
    D9        1.08388   0.00005  -0.00130   0.00283   0.00152   1.08540
   D10       -1.25297   0.00012   0.02749   0.08506   0.11309  -1.13988
   D11        1.80623   0.00014   0.04227   0.08702   0.12962   1.93585
   D12        0.86418   0.00007   0.02842   0.08451   0.11297   0.97715
   D13       -2.35981   0.00010   0.04319   0.08647   0.12950  -2.23031
   D14        2.89295   0.00014   0.02758   0.08558   0.11338   3.00633
   D15       -0.33104   0.00016   0.04235   0.08753   0.12991  -0.20112
   D16        3.06314  -0.00011  -0.00113   0.00464   0.00290   3.06604
   D17       -0.05885   0.00008   0.02165   0.01424   0.03581  -0.02304
   D18       -0.00797  -0.00014  -0.01370   0.00292  -0.01131  -0.01928
   D19       -3.12996   0.00006   0.00908   0.01251   0.02160  -3.10836
   D20       -3.07137   0.00011   0.00454  -0.00678  -0.00176  -3.07313
   D21        0.08301   0.00005  -0.00608  -0.00302  -0.00890   0.07411
   D22        0.00601   0.00013   0.01604  -0.00530   0.01100   0.01701
   D23       -3.12279   0.00007   0.00542  -0.00154   0.00385  -3.11894
   D24        0.00718   0.00010   0.00665   0.00047   0.00769   0.01487
   D25       -2.88112   0.00021  -0.00484  -0.02104  -0.02533  -2.90645
   D26        3.13040  -0.00008  -0.01449  -0.00844  -0.02293   3.10747
   D27        0.24210   0.00003  -0.02599  -0.02995  -0.05594   0.18615
   D28       -0.00173  -0.00008  -0.01255   0.00582  -0.00662  -0.00836
   D29        3.14012  -0.00001  -0.00524   0.00287  -0.00287   3.13725
   D30        3.12702  -0.00002  -0.00187   0.00204   0.00055   3.12757
   D31       -0.01432   0.00004   0.00543  -0.00091   0.00430  -0.01001
   D32       -0.00327  -0.00001   0.00360  -0.00382  -0.00059  -0.00386
   D33        2.83856   0.00028   0.01800   0.02107   0.03751   2.87607
   D34        3.13806  -0.00008  -0.00384  -0.00081  -0.00442   3.13365
   D35       -0.30329   0.00022   0.01056   0.02408   0.03369  -0.26961
   D36        0.78875  -0.00032   0.01344  -0.04944  -0.03543   0.75332
   D37        2.83562  -0.00011  -0.01332  -0.04572  -0.05936   2.77626
   D38       -0.84567  -0.00013   0.01509  -0.02288  -0.00812  -0.85378
   D39       -2.02424  -0.00048  -0.00162  -0.07663  -0.07721  -2.10145
   D40        0.02263  -0.00026  -0.02838  -0.07290  -0.10114  -0.07851
   D41        2.62453  -0.00029   0.00003  -0.05007  -0.04990   2.57464
   D42       -1.05101  -0.00007  -0.00439  -0.01798  -0.02262  -1.07363
   D43        1.07443  -0.00016  -0.00197  -0.01680  -0.01943   1.05499
   D44        3.10207  -0.00014  -0.00248  -0.01698  -0.01923   3.08284
   D45       -3.12990   0.00006  -0.00310  -0.01400  -0.01719   3.13610
   D46       -1.00447  -0.00003  -0.00069  -0.01282  -0.01400  -1.01847
   D47        1.02318  -0.00001  -0.00120  -0.01299  -0.01380   1.00938
   D48        1.06472   0.00004  -0.00404  -0.01435  -0.01827   1.04645
   D49       -3.09303  -0.00005  -0.00163  -0.01317  -0.01508  -3.10811
   D50       -1.06538  -0.00003  -0.00214  -0.01334  -0.01488  -1.08026
   D51        0.81975  -0.00019  -0.07936  -0.17128  -0.25104   0.56871
   D52       -2.27102  -0.00027  -0.08427  -0.19402  -0.27810  -2.54912
   D53       -1.30038  -0.00030  -0.08095  -0.17328  -0.25434  -1.55472
   D54        1.89204  -0.00038  -0.08586  -0.19602  -0.28140   1.61064
   D55        2.95055  -0.00021  -0.08131  -0.17285  -0.25490   2.69566
   D56       -0.14022  -0.00029  -0.08622  -0.19559  -0.28196  -0.42218
   D57       -3.08801   0.00005  -0.00328  -0.01466  -0.01651  -3.10452
   D58        0.03076  -0.00016  -0.01327  -0.02246  -0.03548  -0.00473
   D59        0.01024   0.00011   0.00084   0.00474   0.00658   0.01682
   D60        3.12900  -0.00009  -0.00915  -0.00306  -0.01239   3.11661
   D61        3.09312  -0.00002   0.00471   0.01157   0.01504   3.10816
   D62       -0.05360  -0.00003   0.00364   0.01176   0.01491  -0.03869
   D63       -0.00878  -0.00008   0.00086  -0.00618  -0.00606  -0.01484
   D64        3.12769  -0.00010  -0.00022  -0.00599  -0.00619   3.12150
   D65       -0.00818  -0.00010  -0.00223  -0.00166  -0.00481  -0.01299
   D66        2.94428  -0.00024  -0.00177  -0.00551  -0.00845   2.93584
   D67       -3.12845   0.00008   0.00705   0.00555   0.01273  -3.11572
   D68       -0.17599  -0.00005   0.00752   0.00171   0.00909  -0.16690
   D69        0.00399   0.00002  -0.00230   0.00540   0.00329   0.00729
   D70       -3.12747  -0.00004  -0.00289  -0.00003  -0.00205  -3.12951
   D71       -3.13244   0.00003  -0.00122   0.00521   0.00342  -3.12902
   D72        0.01928  -0.00003  -0.00181  -0.00023  -0.00192   0.01736
   D73        0.00250   0.00005   0.00274  -0.00228   0.00088   0.00338
   D74       -2.90506   0.00012   0.00018   0.00278   0.00483  -2.90023
   D75        3.13376   0.00011   0.00334   0.00326   0.00634   3.14009
   D76        0.22620   0.00018   0.00077   0.00832   0.01028   0.23648
   D77       -0.50760   0.00053  -0.02762   0.05304   0.02647  -0.48113
   D78       -2.56021   0.00024  -0.00344   0.04746   0.04569  -2.51451
   D79        1.13331   0.00030  -0.02900   0.02622  -0.00225   1.13107
   D80        2.38120   0.00041  -0.02564   0.04765   0.02204   2.40324
   D81        0.32859   0.00012  -0.00146   0.04208   0.04126   0.36985
   D82       -2.26108   0.00018  -0.02703   0.02083  -0.00668  -2.26775
   D83       -1.06066   0.00002  -0.00026  -0.00132  -0.00149  -1.06215
   D84        3.09001   0.00008  -0.00033  -0.00009  -0.00041   3.08960
   D85        1.06514  -0.00002  -0.00127  -0.00141  -0.00278   1.06236
   D86        1.06624  -0.00002  -0.00104  -0.00241  -0.00335   1.06288
   D87       -1.06628   0.00003  -0.00111  -0.00118  -0.00227  -1.06855
   D88       -3.09115  -0.00006  -0.00205  -0.00250  -0.00464  -3.09579
   D89       -3.13768  -0.00003  -0.00041  -0.00239  -0.00271  -3.14039
   D90        1.01299   0.00003  -0.00048  -0.00116  -0.00162   1.01137
   D91       -1.01188  -0.00007  -0.00142  -0.00248  -0.00400  -1.01588
   D92        0.02123  -0.00013  -0.00718  -0.01322  -0.02064   0.00059
   D93       -3.13231  -0.00012  -0.00287  -0.01710  -0.02038   3.13049
   D94        2.15539  -0.00019  -0.00691  -0.01497  -0.02194   2.13345
   D95       -0.99815  -0.00017  -0.00259  -0.01885  -0.02168  -1.01983
   D96       -2.10638  -0.00010  -0.00619  -0.01347  -0.01959  -2.12597
   D97        1.02326  -0.00008  -0.00187  -0.01735  -0.01933   1.00393
   D98        3.13107  -0.00009  -0.00901   0.00614  -0.00339   3.12769
   D99       -0.01090   0.00003  -0.00216  -0.00262  -0.00485  -0.01575
   D100      -0.00016  -0.00010  -0.01275   0.00949  -0.00363  -0.00379
   D101       3.14105   0.00001  -0.00590   0.00073  -0.00509   3.13596
   D102      -3.13253   0.00007   0.01042  -0.00832   0.00253  -3.13000
   D103       0.00541  -0.00001   0.00186  -0.00210  -0.00010   0.00531
   D104      -0.00010   0.00008   0.01374  -0.01131   0.00272   0.00261
   D105       3.13784   0.00000   0.00517  -0.00509   0.00009   3.13793
   D106       0.00038   0.00009   0.00741  -0.00441   0.00328   0.00365
   D107      -3.12244   0.00018   0.00927   0.00135   0.01114  -3.11130
   D108      -3.14087  -0.00002   0.00105   0.00372   0.00463  -3.13624
   D109       0.01950   0.00008   0.00291   0.00948   0.01249   0.03199
   D110       0.00035  -0.00002  -0.00961   0.00900  -0.00077  -0.00042
   D111       3.14070  -0.00008  -0.00767   0.00370  -0.00425   3.13645
   D112      -3.13759   0.00005  -0.00106   0.00279   0.00187  -3.13573
   D113       0.00276   0.00000   0.00088  -0.00252  -0.00162   0.00114
   D114      -0.00044  -0.00004   0.00137  -0.00283  -0.00151  -0.00195
   D115       3.12166  -0.00012  -0.00053  -0.00889  -0.00986   3.11180
   D116      -3.14075   0.00002  -0.00063   0.00263   0.00207  -3.13869
   D117      -0.01865  -0.00007  -0.00254  -0.00343  -0.00629  -0.02494
   D118      -1.49229   0.00007  -0.00766  -0.03624  -0.04343  -1.53572
   D119       1.07785  -0.00057  -0.00997  -0.01181  -0.02309   1.05476
   D120       2.89935  -0.00027  -0.01699  -0.03144  -0.04931   2.85004
   D121       1.67201   0.00018  -0.00541  -0.02922  -0.03378   1.63822
   D122      -2.04104  -0.00047  -0.00773  -0.00479  -0.01344  -2.05448
   D123      -0.21954  -0.00017  -0.01474  -0.02442  -0.03966  -0.25920
   D124      -0.52821  -0.00048   0.05038   0.05546   0.10363  -0.42458
   D125      -3.02492   0.00035   0.04240   0.03046   0.07439  -2.95054
   D126       1.39963   0.00000   0.05579   0.05130   0.10759   1.50722
   D127       2.86868  -0.00045   0.01468   0.10761   0.12001   2.98869
   D128       0.37196   0.00038   0.00671   0.08261   0.09078   0.46274
   D129      -1.48667   0.00004   0.02009   0.10345   0.12397  -1.36270
         Item               Value     Threshold  Converged?
 Maximum Force            0.002618     0.000450     NO 
 RMS     Force            0.000285     0.000300     YES
 Maximum Displacement     0.850469     0.001800     NO 
 RMS     Displacement     0.145866     0.001200     NO 
 Predicted change in Energy=-4.266771D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756972   -2.925940    3.048505
      2          6           0       -2.498092   -3.696838    1.723866
      3          6           0       -1.379316   -3.091073    0.918688
      4          6           0       -1.275915   -1.860545    0.292908
      5          7           0       -0.132251   -3.700659    0.715771
      6          6           0        0.683569   -2.856074    0.017719
      7          7           0        0.014518   -1.719475   -0.253860
      8          6           0       -1.587994    3.968665    2.839382
      9          6           0       -0.791002    4.715352    1.738014
     10          6           0       -0.059137    3.762980    0.828676
     11          6           0       -0.386132    2.486312    0.403834
     12          7           0        1.184993    4.027770    0.237474
     13          6           0        1.587398    2.944095   -0.491936
     14          7           0        0.648138    1.983529   -0.407214
     15          6           0        5.760497    0.222893    2.232582
     16          6           0        5.986880   -0.226191    0.774123
     17          6           0        4.711946   -0.295262   -0.023020
     18          6           0        3.392727   -0.031749    0.311706
     19          7           0        4.670966   -0.666871   -1.377176
     20          6           0        3.380742   -0.621378   -1.824961
     21          7           0        2.576359   -0.234644   -0.814915
     22          1           0       -3.575680   -3.399676    3.600839
     23          1           0       -3.042198   -1.885953    2.851316
     24          1           0       -1.869328   -2.925490    3.692063
     25          1           0       -3.415696   -3.699238    1.123632
     26          1           0       -2.270944   -4.748001    1.944604
     27          1           0       -2.013525   -1.075653    0.244382
     28          1           0        0.120516   -4.630087    1.035578
     29          1           0        1.698024   -3.080071   -0.266481
     30          1           0       -2.356130    3.314807    2.406951
     31          1           0       -2.101098    4.690861    3.482910
     32          1           0       -0.924463    3.362587    3.467803
     33          1           0       -1.479566    5.338298    1.149698
     34          1           0       -0.073503    5.404170    2.204620
     35          1           0       -1.257379    1.903446    0.653252
     36          1           0        1.702329    4.895436    0.334891
     37          1           0        2.513797    2.881774   -1.038313
     38          1           0        5.320653    1.226855    2.280531
     39          1           0        5.107023   -0.473358    2.772366
     40          1           0        6.717421    0.256337    2.762569
     41          1           0        6.476331   -1.210941    0.764934
     42          1           0        6.682447    0.469829    0.282306
     43          1           0        2.992724    0.279455    1.262096
     44          1           0        5.477197   -0.923814   -1.937726
     45          1           0        3.076806   -0.857088   -2.832779
     46          8           0       -1.112077    0.330715   -1.896672
     47          1           0       -1.675296   -0.390172   -2.231886
     48          1           0       -1.325863    1.196790   -2.294599
     49         29           0        0.609216    0.061975   -0.855580
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554339   0.000000
     3  C    2.541913   1.505631   0.000000
     4  C    3.304831   2.629322   1.384374   0.000000
     5  N    3.595969   2.571668   1.402834   2.207442   0.000000
     6  C    4.585615   3.706858   2.263287   2.215036   1.366076
     7  N    4.476865   3.759598   2.280115   1.408572   2.210615
     8  C    6.996129   7.799526   7.319325   6.368800   8.089960
     9  C    7.998235   8.583665   7.871320   6.750251   8.503421
    10  C    7.546363   7.899289   6.980618   5.778549   7.464851
    11  C    6.473610   6.665899   5.688472   4.438376   6.200030
    12  N    8.473196   8.685853   7.597214   6.382115   7.854458
    13  C    8.115761   8.105739   6.871282   5.647930   6.969111
    14  N    6.902148   6.834241   5.623182   4.355348   5.846375
    15  C    9.117464   9.155730   7.980328   7.590398   7.240128
    16  C    9.429549   9.216407   7.905017   7.459952   7.036981
    17  C    8.493496   8.161311   6.768077   6.197129   5.967310
    18  C    7.327018   7.080172   5.700903   5.014087   5.103885
    19  N    8.936683   8.378100   6.910403   6.291219   6.054353
    20  C    8.169039   7.524183   6.023717   5.263588   5.317745
    21  N    7.114316   6.646973   5.178024   4.325603   4.657556
    22  H    1.095346   2.184612   3.480400   4.312801   4.502378
    23  H    1.096271   2.201477   2.820025   3.108995   4.039987
    24  H    1.096394   2.205476   2.821195   3.611164   3.532228
    25  H    2.176475   1.096486   2.135113   2.941012   3.308680
    26  H    2.185115   1.097845   2.143108   3.472115   2.679732
    27  H    3.440840   3.048654   2.217843   1.078183   3.263749
    28  H    3.903323   2.863879   2.152144   3.189349   1.014891
    29  H    5.555166   4.685005   3.297691   3.262587   2.167915
    30  H    6.286428   7.046270   6.648639   5.693883   7.551324
    31  H    7.657319   8.579356   8.225248   7.333346   9.052681
    32  H    6.563495   7.439968   6.953748   6.122466   7.621727
    33  H    8.575247   9.110475   8.433133   7.252511   9.149115
    34  H    8.792262   9.430701   8.690681   7.607662   9.225944
    35  H    5.595442   5.835132   5.003054   3.781246   5.716276
    36  H    9.403349   9.664366   8.580308   7.383426   8.797932
    37  H    8.843790   8.719336   7.393314   6.214794   7.307996
    38  H    9.115015   9.256641   8.086328   7.549662   7.514188
    39  H    8.242197   8.326341   7.236101   6.986694   6.488069
    40  H    9.998638  10.081279   8.953335   8.629823   8.170998
    41  H    9.664874   9.361598   8.078969   7.793723   7.062186
    42  H   10.406042  10.184376   8.836121   8.292544   8.001310
    43  H    6.820910   6.795087   5.531106   4.872392   5.089720
    44  H    9.832219   9.203378   7.737434   7.173403   6.798369
    45  H    8.538303   7.739942   6.238688   5.451883   5.565623
    46  O    6.145426   5.590217   4.439179   3.102052   4.902744
    47  H    5.956733   5.221017   4.160359   2.948913   4.693506
    48  H    6.898821   6.439704   5.358530   4.005619   5.871290
    49  Cu   5.958249   5.517027   4.128438   2.927256   4.144434
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.346567   0.000000
     8  C    7.726503   6.670167   0.000000
     9  C    7.903181   6.784056   1.551047   0.000000
    10  C    6.709779   5.588794   2.534295   1.506498   0.000000
    11  C    5.462090   4.275713   3.094145   2.629178   1.384665
    12  N    6.905579   5.885766   3.803008   2.574674   1.402672
    13  C    5.892250   4.927425   4.714927   3.710366   2.263993
    14  N    4.858352   3.759951   4.413778   3.759785   2.279058
    15  C    6.337259   6.555262   8.270389   7.959204   6.954948
    16  C    5.967708   6.241454   8.901732   8.443200   7.243672
    17  C    4.773599   4.914011   8.127956   7.647871   6.321230
    18  C    3.924637   3.818452   6.870228   6.486363   5.155830
    19  N    4.757907   4.904316   8.856756   8.276824   6.845672
    20  C    3.957787   3.873712   8.216625   7.653687   6.172289
    21  N    3.338836   3.013724   6.954389   6.508381   5.062432
    22  H    5.592447   5.529132   7.669626   8.779420   8.447165
    23  H    4.780350   4.360429   6.032529   7.062899   6.700759
    24  H    4.474697   4.535819   6.952380   7.960123   7.497427
    25  H    4.328734   4.193246   8.067282   8.835825   8.187685
    26  H    4.002677   4.385037   8.789046   9.580603   8.864208
    27  H    3.239690   2.185340   5.688607   6.104199   5.251038
    28  H    2.121365   3.185208   8.950490   9.416024   8.397539
    29  H    1.077062   2.164619   8.374305   8.425074   7.149428
    30  H    7.282031   6.167972   1.097525   2.204230   2.822763
    31  H    8.758890   7.715678   1.094976   2.182112   3.474986
    32  H    7.291131   6.368658   1.096593   2.199989   2.806082
    33  H    8.550338   7.349451   2.177770   1.099226   2.145298
    34  H    8.578306   7.536457   2.181119   1.098634   2.141713
    35  H    5.179210   3.945393   3.025492   3.049759   2.219105
    36  H    7.824601   6.852181   4.237641   2.866686   2.151521
    37  H    6.114560   5.294644   5.748263   4.689530   3.298811
    38  H    6.579755   6.577162   7.453807   7.058064   6.122250
    39  H    5.729953   6.053466   8.034881   7.923338   6.957995
    40  H    7.323160   7.611280   9.097648   8.792551   7.871355
    41  H    6.068022   6.561370   9.806375   9.427723   8.213178
    42  H    6.864268   7.038594   9.337059   8.717568   7.522786
    43  H    4.088058   3.894041   6.089423   5.849808   4.651521
    44  H    5.525962   5.771424   9.832295   9.197911   7.763376
    45  H    4.224792   4.095381   8.787586   8.179498   6.677231
    46  O    4.128543   2.858554   5.990942   5.704303   4.507399
    47  H    4.087253   2.921490   6.687663   6.527515   5.406263
    48  H    5.080388   3.803399   5.840357   5.378506   4.236127
    49  Cu   3.046833   1.972130   5.808846   5.508289   4.120782
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207306   0.000000
    13  C    2.215128   1.366866   0.000000
    14  N    1.407233   2.209696   1.346133   0.000000
    15  C    6.800620   6.276367   5.678264   6.017024   0.000000
    16  C    6.936142   6.437569   5.568578   5.897507   1.542734
    17  C    5.823209   5.585326   4.525054   4.674937   2.540804
    18  C    4.541904   4.621611   3.572212   3.480081   3.059565
    19  N    6.220032   6.066198   4.830229   4.914121   3.874159
    20  C    5.367924   5.539814   4.207806   4.032701   4.779088
    21  N    4.203011   4.605605   3.344658   2.967246   4.431175
    22  H    7.418821   9.441566   9.146126   7.929945  10.107390
    23  H    5.671115   7.724857   7.479295   6.261748   9.072899
    24  H    6.503839   8.343313   7.994175   6.873149   8.381923
    25  H    6.925127   9.036496   8.472006   7.152068  10.040687
    26  H    7.632939   9.584985   8.943817   7.704907   9.449697
    27  H    3.919366   6.022914   5.446760   4.107021   8.128628
    28  H    7.162327   8.759485   7.864686   6.789695   7.536154
    29  H    5.981442   7.144129   6.029398   5.173211   5.801601
    30  H    2.929125   4.213609   4.908400   4.326367   8.687346
    31  H    4.157145   4.665933   5.696981   5.479143   9.128567
    32  H    3.231959   3.915008   4.707878   4.403479   7.488133
    33  H    3.144160   3.106367   4.222967   4.266800   8.930763
    34  H    3.443031   2.710711   4.010234   4.363855   7.802690
    35  H    1.077504   3.263557   3.238390   2.182200   7.387092
    36  H    3.189091   1.014875   2.122400   3.184531   6.473223
    37  H    3.262785   2.169484   1.077323   2.164674   5.320664
    38  H    6.138047   5.396563   4.957083   5.443246   1.097133
    39  H    6.674154   6.485996   5.892572   6.002306   1.096887
    40  H    7.810050   7.155947   6.643266   7.061651   1.094399
    41  H    7.803427   7.464621   6.538020   6.748808   2.173082
    42  H    7.351583   6.548508   5.716726   6.259362   2.171300
    43  H    4.125954   4.285744   3.485953   3.344779   2.933532
    44  H    7.175687   6.904542   5.672879   5.840798   4.334359
    45  H    5.800511   6.071841   4.706047   4.455435   5.833219
    46  O    3.235108   4.847610   4.011260   2.837012   8.018394
    47  H    4.108908   5.813536   4.978949   3.789753   8.694730
    48  H    3.134885   4.553048   3.845746   2.842158   8.465243
    49  Cu   2.907619   4.153771   3.065239   1.973554   6.008189
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505212   0.000000
    18  C    2.642209   1.386298   0.000000
    19  N    2.560062   1.404817   2.211244   0.000000
    20  C    3.701806   2.263945   2.216564   1.366477   0.000000
    21  N    3.762548   2.278488   1.406022   2.211410   1.347884
    22  H   10.464410   9.563185   8.409520  10.012793   9.249327
    23  H    9.412427   8.421333   7.162118   8.880270   8.044928
    24  H    8.804578   8.002070   6.891282   8.577528   7.956741
    25  H   10.029588   8.885968   7.775880   8.991295   8.022405
    26  H    9.487278   8.512297   7.548944   8.710910   7.948597
    27  H    8.062797   6.775875   5.506526   6.890499   5.795400
    28  H    7.340087   6.402545   5.689997   6.498851   5.906057
    29  H    5.255642   4.110738   3.535334   3.986924   3.362376
    30  H    9.209268   8.300305   6.974155   8.919274   8.143362
    31  H    9.845320   9.141693   7.908330   9.908914   9.297524
    32  H    8.240261   7.571976   6.334081   8.427287   7.900641
    33  H    9.319465   8.452639   7.299238   8.959698   8.245541
    34  H    8.394971   7.768297   6.719158   8.496869   8.029730
    35  H    7.551772   6.397227   5.048279   6.773067   5.833391
    36  H    6.691888   6.010760   5.209139   6.533240   6.157700
    37  H    5.000668   3.994526   3.329217   4.166664   3.693574
    38  H    2.196467   2.827315   3.029398   4.169785   4.902478
    39  H    2.197320   2.828779   3.031283   4.176876   4.912980
    40  H    2.172657   3.476449   4.140448   4.709329   5.740143
    41  H    1.099717   2.138316   3.332346   2.853769   4.078948
    42  H    1.100064   2.135757   3.327868   2.844648   4.066026
    43  H    3.075511   2.222060   1.077075   3.267688   3.239133
    44  H    2.846152   2.155640   3.193860   1.015010   2.121157
    45  H    4.677211   3.299103   3.266310   2.167097   1.078718
    46  O    7.605162   6.149932   5.030067   5.891403   4.593152
    47  H    8.232370   6.759065   5.681829   6.409534   5.077653
    48  H    8.057180   6.621287   5.528764   6.346405   5.067389
    49  Cu   5.626566   4.201568   3.019814   4.159458   3.014636
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.207551   0.000000
    23  H    6.909142   1.771368   0.000000
    24  H    6.878781   1.773362   1.778516   0.000000
    25  H    7.187913   2.500377   2.532271   3.096253   0.000000
    26  H    7.175073   2.502685   3.099722   2.556650   1.756233
    27  H    4.785022   4.371180   2.917337   3.915252   3.101993
    28  H    5.364271   4.664370   4.563982   3.731226   3.657735
    29  H    3.027987   6.547539   5.797954   5.331038   5.335345
    30  H    6.878115   6.927983   5.264603   6.389819   7.208773
    31  H    8.038066   8.224663   6.673759   7.622747   8.814087
    32  H    6.598295   7.264630   5.693156   6.362624   7.846703
    33  H    7.167142   9.314182   7.584664   8.654810   9.242637
    34  H    6.923553   9.577180   7.897927   8.649897   9.757604
    35  H    4.628660   6.495066   4.730391   5.738247   6.022429
    36  H    5.329512  10.360149   8.650443   9.230072  10.034177
    37  H    3.125041   9.902529   8.290326   8.678281   9.118257
    38  H    4.387358  10.113987   8.941624   8.422007  10.095969
    39  H    4.396570   9.199947   8.271121   7.451728   9.260743
    40  H    5.494347  10.955230   9.992369   9.204360  11.000579
    41  H    4.319591  10.671263   9.767857   9.008762  10.206492
    42  H    4.308148  11.454907  10.330451   9.812618  10.957255
    43  H    2.179824   7.883505   6.605671   6.309989   7.544337
    44  H    3.185988  10.897714   9.820423   9.469565   9.806040
    45  H    2.170176   9.597488   8.414850   8.444886   8.116870
    46  O    3.885149   7.085746   5.584118   6.512317   5.537998
    47  H    4.484257   6.832954   5.472177   6.446601   5.023785
    48  H    4.412007   7.806751   6.239355   7.288942   6.326357
    49  Cu   1.989796   7.025386   5.555926   5.979062   5.853539
                   26         27         28         29         30
    26  H    0.000000
    27  H    4.055016   0.000000
    28  H    2.561116   4.220678   0.000000
    29  H    4.839793   4.249031   2.566406   0.000000
    30  H    8.076502   4.906141   8.434203   8.029811   0.000000
    31  H    9.564902   6.614259   9.889645   9.427547   1.765292
    32  H    8.361506   5.592359   8.419652   7.894945   1.782515
    33  H   10.148477   6.499499  10.096633   9.108874   2.538418
    34  H   10.390521   7.042325  10.103991   9.012602   3.101091
    35  H    6.851032   3.100639   6.688185   5.866495   2.504926
    36  H   10.553386   7.033468   9.681358   7.998148   4.823165
    37  H    9.487097   6.148429   8.152109   6.066697   5.981099
    38  H    9.666648   7.952208   7.930643   6.177404   7.956666
    39  H    8.566922   7.579952   6.720125   5.258404   8.377492
    40  H   10.320037   9.183947   8.389207   6.745451   9.581756
    41  H    9.508798   8.506876   7.222202   5.233516  10.059373
    42  H   10.495341   8.832320   8.344789   6.143894   9.711019
    43  H    7.310769   5.285319   5.692495   3.911421   6.255741
    44  H    9.472622   7.803561   7.160379   4.660971   9.909750
    45  H    8.158494   5.952156   6.159494   3.664503   8.624169
    46  O    6.472383   2.715621   5.892957   4.710377   5.382717
    47  H    6.065356   2.591561   5.646074   4.741061   5.975719
    48  H    7.362375   3.476104   6.865464   5.616823   5.258519
    49  Cu   6.266755   3.063150   5.082397   3.377129   5.478896
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.774545   0.000000
    33  H    2.499871   3.095994   0.000000
    34  H    2.500795   2.547121   1.759038   0.000000
    35  H    4.060605   3.187730   3.477649   4.007915   0.000000
    36  H    4.941451   4.366325   3.314287   2.628360   4.220573
    37  H    6.709061   5.688399   5.173863   4.855226   4.247386
    38  H    8.278130   6.706149   8.026564   6.822950   6.810016
    39  H    8.895563   7.181708   8.932612   7.855286   7.116562
    40  H    9.896978   8.279163   9.778461   8.539798   8.411874
    41  H   10.760620   9.110127  10.311978   9.419805   8.337995
    42  H   10.257272   8.739594   9.543208   8.584047   8.076738
    43  H    7.095036   5.451165   6.753215   6.045891   4.590361
    44  H   10.878347   9.411388   9.856105   9.381508   7.749908
    45  H    9.873113   8.573981   8.660455   8.631524   6.209519
    46  O    6.994923   6.164823   5.872930   6.605996   2.999451
    47  H    7.658792   6.865377   6.654983   7.471461   3.709361
    48  H    6.796259   6.169042   5.388776   6.285971   3.032141
    49  Cu   6.898904   5.651358   6.018616   6.194350   3.025188
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.568852   0.000000
    38  H    5.507837   4.651013   0.000000
    39  H    6.808610   5.701141   1.782768   0.000000
    40  H    7.250242   6.245805   1.767831   1.768031   0.000000
    41  H    7.762981   5.975257   3.094426   2.539452   2.490295
    42  H    6.662607   4.993912   2.533865   3.093858   2.489679
    43  H    4.881814   3.506183   2.711831   2.705162   4.015635
    44  H    7.299184   4.906443   4.737465   4.746041   5.002368
    45  H    6.709311   4.185234   5.960169   5.973833   6.767696
    46  O    5.808393   4.515711   7.722183   7.818162   9.111262
    47  H    6.777488   5.447820   8.480565   8.429075   9.787760
    48  H    5.455653   4.377262   8.069009   8.357365   9.547451
    49  Cu   5.096514   3.407651   5.778388   5.803347   7.102038
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760795   0.000000
    43  H    3.821514   3.822340   0.000000
    44  H    2.895701   2.885033   4.226029   0.000000
    45  H    4.962411   4.946222   4.250507   2.562703   0.000000
    46  O    8.188088   8.094560   5.179752   6.707761   4.453528
    47  H    8.723739   8.769984   5.869133   7.178402   4.812645
    48  H    8.719642   8.444048   5.669372   7.134840   4.887899
    49  Cu   6.218475   6.192355   3.195772   5.083312   3.292871
                   46         47         48         49
    46  O    0.000000
    47  H    0.974301   0.000000
    48  H    0.976799   1.626187   0.000000
    49  Cu   2.029518   2.705115   2.665167   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.105701   -0.252784    2.113546
      2          6           0       -5.105568   -1.235811    0.909541
      3          6           0       -3.731355   -1.422073    0.323222
      4          6           0       -2.894733   -0.531107   -0.326959
      5          7           0       -2.989382   -2.609385    0.411013
      6          6           0       -1.755520   -2.421952   -0.144520
      7          7           0       -1.664424   -1.159054   -0.602814
      8          6           0       -0.417217    4.931279    1.814506
      9          6           0        0.808558    4.985161    0.865654
     10          6           0        1.043574    3.667791    0.173672
     11          6           0        0.152287    2.695102   -0.246783
     12          7           0        2.308076    3.161411   -0.161149
     13          6           0        2.172067    1.930023   -0.738649
     14          7           0        0.864602    1.616093   -0.802346
     15          6           0        3.785339   -2.106261    2.914904
     16          6           0        3.950300   -2.821121    1.557778
     17          6           0        2.970964   -2.342478    0.519768
     18          6           0        1.964422   -1.390194    0.562788
     19          7           0        2.939380   -2.838547   -0.794168
     20          6           0        1.956662   -2.202828   -1.499425
     21          7           0        1.344049   -1.310246   -0.696435
     22          1           0       -6.122127   -0.147715    2.508034
     23          1           0       -4.757924    0.742048    1.811602
     24          1           0       -4.462474   -0.612909    2.925117
     25          1           0       -5.781199   -0.855383    0.134248
     26          1           0       -5.511138   -2.206614    1.223099
     27          1           0       -3.081777    0.503875   -0.564247
     28          1           0       -3.323290   -3.475769    0.820755
     29          1           0       -0.988944   -3.176294   -0.202759
     30          1           0       -1.341574    4.710236    1.265630
     31          1           0       -0.553751    5.901762    2.302863
     32          1           0       -0.282370    4.172538    2.594663
     33          1           0        0.655941    5.777062    0.118728
     34          1           0        1.704390    5.266929    1.435820
     35          1           0       -0.921189    2.689605   -0.153872
     36          1           0        3.187777    3.641693   -0.001695
     37          1           0        2.990721    1.318045   -1.079112
     38          1           0        3.948804   -1.025316    2.822510
     39          1           0        2.789339   -2.275960    3.341926
     40          1           0        4.520712   -2.491313    3.628116
     41          1           0        3.832622   -3.905582    1.697327
     42          1           0        4.974076   -2.666089    1.186310
     43          1           0        1.656769   -0.778633    1.394312
     44          1           0        3.556137   -3.554976   -1.163742
     45          1           0        1.727478   -2.396687   -2.535536
     46          8           0       -1.262113    0.904259   -2.539876
     47          1           0       -2.066228    0.535710   -2.948327
     48          1           0       -0.918027    1.685358   -3.014878
     49         29           0       -0.128153   -0.052692   -1.155202
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1952337      0.1743222      0.1183050
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2226.9910473947 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13212 LenP2D=   52003.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.55D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997844    0.002787   -0.003530    0.065474 Ang=   7.53 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.58837830     A.U. after   19 cycles
            NFock= 19  Conv=0.44D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13212 LenP2D=   52003.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000079510   -0.000354231    0.000320919
      3        6          -0.000510320   -0.001389845   -0.000234860
      4        6           0.000465938    0.000868033    0.001741221
      5        7          -0.000515965    0.001588967    0.000004888
      6        6          -0.000084525    0.000218305   -0.001146324
      7        7          -0.000831165   -0.000088291    0.000126828
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000391586   -0.000618524    0.000993901
     10        6          -0.001457488    0.000757595    0.000078401
     11        6           0.000219208   -0.000336826    0.001966875
     12        7          -0.000221187   -0.000699379   -0.000524868
     13        6          -0.000226990    0.000085265   -0.000513695
     14        7          -0.000018795    0.000907885   -0.000592322
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000040681   -0.000001675   -0.000078656
     17        6           0.000284607   -0.000249466   -0.000669009
     18        6          -0.000537532    0.000555914    0.000966347
     19        7          -0.000904231    0.000355367    0.000083850
     20        6          -0.000036678   -0.000359468   -0.000835228
     21        7           0.000711578   -0.000719496    0.000165572
     22        1           0.000150108    0.000055715   -0.000157503
     23        1          -0.000129670    0.000207098    0.000049274
     24        1          -0.000068153   -0.000055510   -0.000001238
     25        1          -0.000127377   -0.000163798   -0.000143119
     26        1           0.000052952    0.000175712    0.000165717
     27        1          -0.000090203   -0.000556250   -0.000160261
     28        1          -0.000041937   -0.000027857    0.000102309
     29        1           0.000073324    0.000017625    0.000174295
     30        1           0.000105849    0.000319815    0.000045027
     31        1           0.000216737   -0.000110576   -0.000111154
     32        1          -0.000236640    0.000262740    0.000015876
     33        1           0.000358610   -0.000210263   -0.000168044
     34        1          -0.000006490   -0.000395691    0.000140792
     35        1          -0.000164779    0.000362472   -0.000151903
     36        1           0.000152526    0.000036897   -0.000076907
     37        1           0.000044815    0.000157415    0.000037959
     38        1           0.000053261    0.000008588    0.000016039
     39        1           0.000091214   -0.000083836    0.000002797
     40        1          -0.000105313   -0.000011515    0.000070880
     41        1          -0.000090699    0.000039320    0.000105426
     42        1          -0.000032893   -0.000213269    0.000037558
     43        1           0.000146688    0.000134167    0.000033224
     44        1           0.000029062    0.000015940   -0.000133037
     45        1           0.000139438   -0.000049268   -0.000063928
     46        8           0.001279374    0.002251055    0.000117273
     47        1          -0.001290473   -0.001816988   -0.001510468
     48        1          -0.001007135    0.000006064    0.000115540
     49       29           0.003955252   -0.001311132    0.000368437
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003955252 RMS     0.000644913

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002610068 RMS     0.000365631
 Search for a local minimum.
 Step number  13 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   12   13
 DE= -4.29D-04 DEPred=-4.27D-04 R= 1.00D+00
 TightC=F SS=  1.41D+00  RLast= 8.02D-01 DXNew= 3.1970D+00 2.4050D+00
 Trust test= 1.00D+00 RLast= 8.02D-01 DXMaxT set to 2.41D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00053   0.00230   0.00230   0.00233   0.00685
     Eigenvalues ---    0.00771   0.00861   0.01368   0.01419   0.01467
     Eigenvalues ---    0.01554   0.01610   0.01813   0.01846   0.01850
     Eigenvalues ---    0.01860   0.01892   0.01919   0.01968   0.02005
     Eigenvalues ---    0.02013   0.02105   0.02142   0.02164   0.02214
     Eigenvalues ---    0.02265   0.02287   0.02358   0.02786   0.03431
     Eigenvalues ---    0.03950   0.04063   0.04136   0.04551   0.04966
     Eigenvalues ---    0.05308   0.05326   0.05338   0.05346   0.05384
     Eigenvalues ---    0.05414   0.05562   0.05564   0.05579   0.06616
     Eigenvalues ---    0.09264   0.09353   0.09415   0.09490   0.10169
     Eigenvalues ---    0.10975   0.12247   0.12812   0.12876   0.12975
     Eigenvalues ---    0.13536   0.13829   0.14664   0.15778   0.15904
     Eigenvalues ---    0.15983   0.15991   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16003   0.16008   0.16017   0.16027
     Eigenvalues ---    0.16032   0.16128   0.16312   0.22020   0.22135
     Eigenvalues ---    0.22548   0.22714   0.22781   0.23293   0.23444
     Eigenvalues ---    0.23536   0.23747   0.24600   0.24889   0.24998
     Eigenvalues ---    0.27180   0.27398   0.28047   0.30428   0.31798
     Eigenvalues ---    0.31894   0.32071   0.33690   0.33710   0.33760
     Eigenvalues ---    0.33808   0.33912   0.33932   0.34022   0.34024
     Eigenvalues ---    0.34080   0.34091   0.34142   0.34164   0.34222
     Eigenvalues ---    0.34269   0.34501   0.36141   0.36201   0.36285
     Eigenvalues ---    0.36343   0.36351   0.36382   0.39436   0.39763
     Eigenvalues ---    0.40407   0.42641   0.42846   0.43024   0.45419
     Eigenvalues ---    0.45437   0.45534   0.45541   0.45632   0.46881
     Eigenvalues ---    0.47672   0.49474   0.49565   0.49855   0.53797
     Eigenvalues ---    0.54474   0.54651   0.647111000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11   10    9
 RFO step:  Lambda=-8.91750116D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.74134   -1.34711    0.32419    0.58239   -0.30081
 Iteration  1 RMS(Cart)=  0.08683233 RMS(Int)=  0.00410902
 Iteration  2 RMS(Cart)=  0.00666417 RMS(Int)=  0.00013824
 Iteration  3 RMS(Cart)=  0.00004846 RMS(Int)=  0.00013745
 New curvilinear step failed, DQL= 3.74D-08 SP=-2.84D-01.
 ITry= 1 IFail=1 DXMaxC= 5.24D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08203295 RMS(Int)=  0.00367419
 Iteration  2 RMS(Cart)=  0.00592272 RMS(Int)=  0.00014626
 Iteration  3 RMS(Cart)=  0.00003862 RMS(Int)=  0.00014569
 New curvilinear step failed, DQL= 3.23D-08 SP=-3.14D-01.
 ITry= 2 IFail=1 DXMaxC= 4.94D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07724606 RMS(Int)=  0.00326393
 Iteration  2 RMS(Cart)=  0.00522590 RMS(Int)=  0.00015817
 Iteration  3 RMS(Cart)=  0.00003037 RMS(Int)=  0.00015778
 New curvilinear step failed, DQL= 2.78D-08 SP=-3.13D-01.
 ITry= 3 IFail=1 DXMaxC= 4.64D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07247680 RMS(Int)=  0.00287852
 Iteration  2 RMS(Cart)=  0.00457387 RMS(Int)=  0.00017234
 Iteration  3 RMS(Cart)=  0.00002354 RMS(Int)=  0.00017208
 New curvilinear step failed, DQL= 2.34D-08 SP=-3.49D-01.
 ITry= 4 IFail=1 DXMaxC= 4.34D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06773148 RMS(Int)=  0.00251817
 Iteration  2 RMS(Cart)=  0.00396634 RMS(Int)=  0.00018755
 Iteration  3 RMS(Cart)=  0.00001796 RMS(Int)=  0.00018738
 New curvilinear step failed, DQL= 1.95D-08 SP=-3.70D-01.
 ITry= 5 IFail=1 DXMaxC= 4.04D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06301834 RMS(Int)=  0.00218323
 Iteration  2 RMS(Cart)=  0.00340384 RMS(Int)=  0.00020294
 Iteration  3 RMS(Cart)=  0.00001347 RMS(Int)=  0.00020283
 New curvilinear step failed, DQL= 1.55D-08 SP=-3.68D-01.
 ITry= 6 IFail=1 DXMaxC= 3.74D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05834768 RMS(Int)=  0.00187399
 Iteration  2 RMS(Cart)=  0.00288616 RMS(Int)=  0.00021794
 Iteration  3 RMS(Cart)=  0.00000993 RMS(Int)=  0.00021787
 New curvilinear step failed, DQL= 1.22D-08 SP=-3.74D-01.
 ITry= 7 IFail=1 DXMaxC= 3.44D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05373358 RMS(Int)=  0.00159089
 Iteration  2 RMS(Cart)=  0.00241363 RMS(Int)=  0.00023216
 Iteration  3 RMS(Cart)=  0.00000718 RMS(Int)=  0.00023212
 New curvilinear step failed, DQL= 9.27D-09 SP=-3.68D-01.
 ITry= 8 IFail=1 DXMaxC= 3.15D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04919453 RMS(Int)=  0.00133444
 Iteration  2 RMS(Cart)=  0.00198634 RMS(Int)=  0.00024533
 Iteration  3 RMS(Cart)=  0.00000511 RMS(Int)=  0.00024532
 New curvilinear step failed, DQL= 6.67D-09 SP=-3.22D-01.
 ITry= 9 IFail=1 DXMaxC= 2.85D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04475615 RMS(Int)=  0.00110530
 Iteration  2 RMS(Cart)=  0.00160450 RMS(Int)=  0.00025728
 Iteration  3 RMS(Cart)=  0.00000355 RMS(Int)=  0.00025728
 New curvilinear step failed, DQL= 4.77D-09 SP=-3.24D-01.
 ITry=10 IFail=1 DXMaxC= 2.55D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01748633 RMS(Int)=  0.02858211 XScale=  5.00103153
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01748330 RMS(Int)=  0.02146050 XScale=  2.50068616
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01747914 RMS(Int)=  0.01438416 XScale=  1.66699574
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01749293 RMS(Int)=  0.00741457 XScale=  1.24977439
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01763735 RMS(Int)=  0.00150956 XScale=  0.99826301
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00352747 RMS(Int)=  0.00599856 XScale=  1.18994825
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00353416 RMS(Int)=  0.00457953 XScale=  1.13553521
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00354508 RMS(Int)=  0.00315313 XScale=  1.08582778
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00356665 RMS(Int)=  0.00171051 XScale=  1.04025340
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00363654 RMS(Int)=  0.00034316 XScale=  0.99844846
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00072731 RMS(Int)=  0.00139824 XScale=  1.03165771
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00073017 RMS(Int)=  0.00108099 XScale=  1.02323499
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00073452 RMS(Int)=  0.00075720 XScale=  1.01500320
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00074246 RMS(Int)=  0.00042606 XScale=  1.00700891
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00076505 RMS(Int)=  0.00014229 XScale=  0.99942744
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00012409 RMS(Int)=  0.00013082 XScale=  0.99989324
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00000368 RMS(Int)=  0.00013071 XScale=  0.99991941
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00001113 RMS(Int)=  0.00001329 XScale=  5.08361083
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00001116 RMS(Int)=  0.00001017 XScale=  2.54227276
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00001120 RMS(Int)=  0.00000716 XScale=  1.69518262
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00001126 RMS(Int)=  0.00000447 XScale=  1.27165903
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00001139 RMS(Int)=  0.00000308 XScale=  1.01756661
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000030 RMS(Int)=  0.00000308 XScale=  1.01766351
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20992  -0.00013   0.00000   0.00000  -0.00001  -5.20993
    Y1       -5.52922   0.00005   0.00000   0.00000   0.00001  -5.52921
    Z1        5.76084   0.00030   0.00000   0.00000   0.00000   5.76084
    X8       -3.00087  -0.00051   0.00000   0.00000   0.00003  -3.00085
    Y8        7.49969  -0.00021   0.00000   0.00000  -0.00004   7.49965
    Z8        5.36565   0.00078   0.00000   0.00000   0.00000   5.36565
   X15       10.88576   0.00000   0.00000   0.00000  -0.00001  10.88575
   Y15        0.42121  -0.00028   0.00000   0.00000   0.00002   0.42123
   Z15        4.21897  -0.00031   0.00000   0.00000   0.00000   4.21897
    R1        2.93728  -0.00028  -0.00011  -0.00166  -0.00178   2.93549
    R2        2.06990  -0.00022   0.00000  -0.00018  -0.00019   2.06972
    R3        2.07165   0.00022   0.00006   0.00012   0.00018   2.07183
    R4        2.07188  -0.00006   0.00009  -0.00020  -0.00011   2.07177
    R5        2.84523   0.00009   0.00074  -0.00056   0.00006   2.84529
    R6        2.07206   0.00019   0.00034   0.00040   0.00074   2.07280
    R7        2.07463  -0.00012  -0.00041   0.00044   0.00003   2.07466
    R8        2.61609   0.00029  -0.00032   0.00144   0.00108   2.61717
    R9        2.65097  -0.00071   0.00011  -0.00087  -0.00077   2.65020
   R10        2.66181   0.00091  -0.00037  -0.00029  -0.00078   2.66104
   R11        2.03747  -0.00034   0.00039  -0.00003   0.00035   2.03782
   R12        2.58151   0.00000   0.00060  -0.00048   0.00010   2.58161
   R13        1.91787   0.00005  -0.00004  -0.00021  -0.00026   1.91761
   R14        2.54464  -0.00088  -0.00023  -0.00009  -0.00033   2.54431
   R15        2.03535   0.00002   0.00004  -0.00007  -0.00003   2.03532
   R16        3.72679   0.00025  -0.00265   0.00145  -0.00128   3.72550
   R17        2.93105  -0.00122  -0.00070  -0.00629  -0.00697   2.92408
   R18        2.07402  -0.00028   0.00101  -0.00083   0.00013   2.07415
   R19        2.06920  -0.00024  -0.00014  -0.00026  -0.00041   2.06880
   R20        2.07226  -0.00028   0.00123  -0.00108   0.00010   2.07236
   R21        2.84687  -0.00053  -0.00026  -0.00163  -0.00171   2.84516
   R22        2.07724  -0.00025   0.00152  -0.00074   0.00074   2.07797
   R23        2.07612  -0.00019   0.00116  -0.00021   0.00091   2.07703
   R24        2.61664  -0.00021  -0.00093   0.00085  -0.00006   2.61658
   R25        2.65067   0.00037   0.00050   0.00172   0.00228   2.65294
   R26        2.65928   0.00137   0.00039   0.00058   0.00108   2.66036
   R27        2.03619  -0.00010  -0.00061  -0.00030  -0.00092   2.03527
   R28        2.58300  -0.00036   0.00011  -0.00036  -0.00016   2.58284
   R29        1.91784   0.00010  -0.00011  -0.00002  -0.00013   1.91771
   R30        2.54382  -0.00047   0.00001  -0.00059  -0.00058   2.54324
   R31        2.03585   0.00001   0.00023  -0.00030  -0.00008   2.03577
   R32        3.72948   0.00077  -0.00008   0.00421   0.00425   3.73373
   R33        2.91534   0.00043   0.00014   0.00032   0.00040   2.91574
   R34        2.07328  -0.00001  -0.00006  -0.00004  -0.00009   2.07319
   R35        2.07282   0.00000   0.00016  -0.00011   0.00005   2.07286
   R36        2.06811  -0.00006  -0.00002   0.00013   0.00010   2.06822
   R37        2.84444   0.00021  -0.00037   0.00030  -0.00002   2.84442
   R38        2.07816  -0.00008   0.00007  -0.00009  -0.00002   2.07815
   R39        2.07882  -0.00017  -0.00007  -0.00023  -0.00030   2.07852
   R40        2.61972   0.00009  -0.00081   0.00050  -0.00016   2.61957
   R41        2.65472   0.00029   0.00072  -0.00049   0.00019   2.65491
   R42        2.65700   0.00019  -0.00063  -0.00086  -0.00139   2.65560
   R43        2.03538   0.00001   0.00000  -0.00002  -0.00001   2.03537
   R44        2.58227  -0.00046   0.00006   0.00007   0.00004   2.58231
   R45        1.91809   0.00009  -0.00014  -0.00002  -0.00017   1.91792
   R46        2.54713   0.00023  -0.00003   0.00043   0.00038   2.54751
   R47        2.03848   0.00003   0.00007  -0.00005   0.00002   2.03850
   R48        3.76017  -0.00017   0.00265  -0.00029   0.00244   3.76261
   R49        1.84116   0.00261   0.00088   0.00016   0.00103   1.84219
   R50        1.84588   0.00018   0.00133   0.00045   0.00177   1.84765
   R51        3.83523   0.00158   0.01145   0.01177   0.02322   3.85845
    A1        1.91742  -0.00014   0.00082  -0.00053   0.00028   1.91770
    A2        1.93965   0.00016  -0.00039   0.00138   0.00099   1.94064
    A3        1.94507   0.00001  -0.00039  -0.00044  -0.00083   1.94424
    A4        1.88234  -0.00004  -0.00040  -0.00107  -0.00148   1.88086
    A5        1.88528   0.00002   0.00006   0.00021   0.00027   1.88555
    A6        1.89213  -0.00002   0.00031   0.00041   0.00072   1.89285
    A7        1.96055  -0.00033  -0.00094  -0.00144  -0.00264   1.95791
    A8        1.90522   0.00005   0.00019  -0.00035  -0.00006   1.90516
    A9        1.91557   0.00009  -0.00065   0.00105   0.00045   1.91602
   A10        1.90707   0.00012   0.00125  -0.00052   0.00080   1.90787
   A11        1.91666   0.00012   0.00028   0.00061   0.00097   1.91763
   A12        1.85576  -0.00003  -0.00006   0.00076   0.00066   1.85642
   A13        2.28479   0.00032  -0.00066  -0.00024  -0.00087   2.28392
   A14        2.16890   0.00033   0.00195  -0.00088   0.00104   2.16994
   A15        1.82809  -0.00066  -0.00107   0.00096  -0.00010   1.82799
   A16        1.91019   0.00015   0.00070  -0.00081  -0.00010   1.91009
   A17        2.23486  -0.00037   0.00040  -0.00083  -0.00010   2.23476
   A18        2.13692   0.00024  -0.00186   0.00183   0.00029   2.13722
   A19        1.91362   0.00084   0.00092  -0.00083   0.00009   1.91370
   A20        2.18190  -0.00050  -0.00079   0.00028  -0.00049   2.18141
   A21        2.18766  -0.00034  -0.00016   0.00053   0.00039   2.18805
   A22        1.90518  -0.00013  -0.00102   0.00110   0.00007   1.90526
   A23        2.17577   0.00001   0.00031  -0.00143  -0.00112   2.17465
   A24        2.20223   0.00012   0.00069   0.00036   0.00105   2.20328
   A25        1.86749  -0.00018   0.00030  -0.00015   0.00017   1.86767
   A26        2.07735   0.00085  -0.00156   0.00730   0.00595   2.08329
   A27        2.31064  -0.00069   0.00302  -0.00525  -0.00224   2.30840
   A28        1.94621  -0.00010   0.00092  -0.00081   0.00010   1.94631
   A29        1.91834  -0.00015  -0.00115   0.00005  -0.00108   1.91726
   A30        1.94129   0.00022   0.00122   0.00044   0.00165   1.94294
   A31        1.87186   0.00006  -0.00228  -0.00095  -0.00323   1.86862
   A32        1.89653   0.00007   0.00110   0.00306   0.00414   1.90068
   A33        1.88733  -0.00011   0.00006  -0.00185  -0.00179   1.88554
   A34        1.95401   0.00065   0.00137   0.00372   0.00546   1.95948
   A35        1.90815  -0.00003   0.00093   0.00012   0.00087   1.90902
   A36        1.91328  -0.00022  -0.00086  -0.00123  -0.00213   1.91115
   A37        1.91720  -0.00041  -0.00076  -0.00359  -0.00446   1.91274
   A38        1.91288  -0.00022  -0.00102  -0.00093  -0.00206   1.91082
   A39        1.85573   0.00020   0.00028   0.00180   0.00212   1.85785
   A40        2.28279   0.00063  -0.00046   0.00230   0.00194   2.28473
   A41        2.17240  -0.00023   0.00115  -0.00285  -0.00174   2.17066
   A42        1.82781  -0.00039  -0.00038   0.00039  -0.00014   1.82768
   A43        1.90995  -0.00010   0.00028   0.00009   0.00049   1.91043
   A44        2.23786  -0.00020   0.00038  -0.00004   0.00041   2.23826
   A45        2.13462   0.00030  -0.00093   0.00021  -0.00066   2.13396
   A46        1.91387   0.00063   0.00049  -0.00154  -0.00099   1.91288
   A47        2.18105  -0.00018   0.00016   0.00175   0.00186   2.18291
   A48        2.18826  -0.00045  -0.00065  -0.00025  -0.00095   2.18731
   A49        1.90364  -0.00016  -0.00064   0.00211   0.00148   1.90512
   A50        2.17689  -0.00009  -0.00039  -0.00083  -0.00122   2.17567
   A51        2.20265   0.00025   0.00104  -0.00128  -0.00025   2.20240
   A52        1.86936   0.00001   0.00017  -0.00080  -0.00072   1.86864
   A53        2.05366  -0.00025  -0.00400   0.00291  -0.00107   2.05259
   A54        2.33815   0.00021   0.00348  -0.00242   0.00115   2.33930
   A55        1.94606   0.00003   0.00031  -0.00006   0.00025   1.94632
   A56        1.94751  -0.00009  -0.00069  -0.00011  -0.00080   1.94671
   A57        1.91602   0.00014   0.00039   0.00059   0.00098   1.91700
   A58        1.89705   0.00006   0.00001   0.00015   0.00017   1.89722
   A59        1.87697  -0.00007   0.00007   0.00026   0.00033   1.87730
   A60        1.87759  -0.00008  -0.00008  -0.00086  -0.00094   1.87665
   A61        1.97113   0.00008  -0.00195  -0.00128  -0.00308   1.96805
   A62        1.91121  -0.00005   0.00056  -0.00204  -0.00159   1.90961
   A63        1.90844  -0.00001   0.00077   0.00118   0.00198   1.91041
   A64        1.90865  -0.00002   0.00009  -0.00025  -0.00022   1.90843
   A65        1.90480   0.00000   0.00039   0.00227   0.00261   1.90741
   A66        1.85606   0.00000   0.00027   0.00023   0.00053   1.85659
   A67        2.30424  -0.00058  -0.00187  -0.00138  -0.00304   2.30120
   A68        2.14998   0.00047   0.00195   0.00097   0.00267   2.15264
   A69        1.82892   0.00010  -0.00010   0.00051   0.00042   1.82934
   A70        1.90882  -0.00059  -0.00033   0.00016  -0.00021   1.90861
   A71        2.24131   0.00015   0.00013  -0.00014   0.00003   2.24133
   A72        2.13306   0.00044   0.00017  -0.00003   0.00017   2.13323
   A73        1.91199   0.00037   0.00039  -0.00097  -0.00054   1.91145
   A74        2.18479  -0.00010  -0.00031   0.00007  -0.00026   2.18453
   A75        2.18639  -0.00027  -0.00010   0.00089   0.00078   2.18716
   A76        1.90442  -0.00054  -0.00124   0.00096  -0.00022   1.90420
   A77        2.17113   0.00011   0.00081  -0.00011   0.00066   2.17178
   A78        2.20763   0.00043   0.00042  -0.00081  -0.00043   2.20720
   A79        1.87062   0.00065   0.00120  -0.00066   0.00051   1.87112
   A80        2.17594  -0.00036  -0.00294   0.00055  -0.00198   2.17396
   A81        2.23628  -0.00029   0.00165   0.00012   0.00141   2.23769
   A82        1.97072  -0.00061  -0.00560  -0.00066  -0.00623   1.96449
   A83        2.17584  -0.00027   0.00195  -0.00407  -0.00210   2.17375
   A84        2.10832   0.00092  -0.00393   0.01022   0.00632   2.11464
   A85        2.52550  -0.00114   0.00883  -0.00277   0.00620   2.53169
   A86        1.72868   0.00025   0.00151  -0.00120  -0.00005   1.72863
   A87        1.59117   0.00014  -0.00526  -0.00140  -0.00586   1.58531
   A88        1.69210   0.00051   0.00004  -0.00351  -0.00354   1.68856
   A89        1.57514  -0.00015  -0.00351  -0.00432  -0.00867   1.56647
   A90        2.62336  -0.00038   0.00490   0.02035   0.02516   2.64852
    D1       -3.14107   0.00000   0.00234  -0.00545  -0.00309   3.13902
    D2        1.02403   0.00003   0.00126  -0.00360  -0.00233   1.02170
    D3       -1.00348  -0.00001   0.00159  -0.00490  -0.00334  -1.00682
    D4        1.06034   0.00003   0.00256  -0.00464  -0.00207   1.05828
    D5       -1.05775   0.00006   0.00148  -0.00279  -0.00130  -1.05905
    D6       -3.08526   0.00002   0.00181  -0.00409  -0.00231  -3.08757
    D7       -1.05218  -0.00006   0.00270  -0.00582  -0.00310  -1.05528
    D8        3.11291  -0.00003   0.00162  -0.00397  -0.00233   3.11058
    D9        1.08540  -0.00007   0.00195  -0.00527  -0.00334   1.08206
   D10       -1.13988   0.00031   0.03227   0.06828   0.10052  -1.03936
   D11        1.93585   0.00013   0.03744   0.06469   0.10206   2.03790
   D12        0.97715   0.00024   0.03275   0.06653   0.09926   1.07640
   D13       -2.23031   0.00006   0.03791   0.06294   0.10079  -2.12952
   D14        3.00633   0.00033   0.03355   0.06749   0.10107   3.10740
   D15       -0.20112   0.00015   0.03871   0.06390   0.10260  -0.09852
   D16        3.06604   0.00026  -0.00010   0.00875   0.00852   3.07456
   D17       -0.02304  -0.00016   0.00210   0.00454   0.00657  -0.01647
   D18       -0.01928   0.00039  -0.00463   0.01187   0.00717  -0.01211
   D19       -3.10836  -0.00003  -0.00243   0.00765   0.00522  -3.10315
   D20       -3.07313  -0.00028   0.00076  -0.00892  -0.00805  -3.08118
   D21        0.07411  -0.00004  -0.00079  -0.00588  -0.00662   0.06748
   D22        0.01701  -0.00040   0.00481  -0.01175  -0.00689   0.01012
   D23       -3.11894  -0.00016   0.00325  -0.00871  -0.00546  -3.12440
   D24        0.01487  -0.00024   0.00284  -0.00789  -0.00497   0.00990
   D25       -2.90645  -0.00006  -0.00606  -0.01439  -0.02029  -2.92674
   D26        3.10747   0.00013   0.00097  -0.00404  -0.00316   3.10431
   D27        0.18615   0.00031  -0.00793  -0.01055  -0.01849   0.16767
   D28       -0.00836   0.00026  -0.00322   0.00729   0.00405  -0.00431
   D29        3.13725   0.00013  -0.00218   0.00104  -0.00120   3.13605
   D30        3.12757   0.00002  -0.00167   0.00424   0.00261   3.13018
   D31       -0.01001  -0.00011  -0.00063  -0.00202  -0.00263  -0.01264
   D32       -0.00386  -0.00002   0.00026   0.00030   0.00052  -0.00334
   D33        2.87607   0.00006   0.00980   0.01045   0.02016   2.89624
   D34        3.13365   0.00012  -0.00080   0.00666   0.00587   3.13951
   D35       -0.26961   0.00020   0.00874   0.01681   0.02551  -0.24410
   D36        0.75332  -0.00039  -0.03170  -0.01596  -0.04806   0.70525
   D37        2.77626   0.00003  -0.02246  -0.02711  -0.04965   2.72661
   D38       -0.85378  -0.00024  -0.01867  -0.00629  -0.02497  -0.87876
   D39       -2.10145  -0.00032  -0.04258  -0.02593  -0.06880  -2.17025
   D40       -0.07851   0.00010  -0.03334  -0.03708  -0.07038  -0.14889
   D41        2.57464  -0.00017  -0.02955  -0.01626  -0.04571   2.52893
   D42       -1.07363  -0.00007  -0.02347   0.00407  -0.01938  -1.09301
   D43        1.05499  -0.00017  -0.02289   0.00208  -0.02079   1.03420
   D44        3.08284  -0.00008  -0.02250   0.00361  -0.01894   3.06390
   D45        3.13610   0.00001  -0.02048   0.00574  -0.01472   3.12137
   D46       -1.01847  -0.00009  -0.01989   0.00374  -0.01613  -1.03460
   D47        1.00938   0.00001  -0.01951   0.00527  -0.01428   0.99510
   D48        1.04645   0.00011  -0.02058   0.00773  -0.01283   1.03362
   D49       -3.10811   0.00001  -0.01999   0.00574  -0.01424  -3.12235
   D50       -1.08026   0.00010  -0.01961   0.00727  -0.01240  -1.09266
   D51        0.56871  -0.00024  -0.07403  -0.11865  -0.19278   0.37594
   D52       -2.54912  -0.00012  -0.08873  -0.10834  -0.19727  -2.74639
   D53       -1.55472  -0.00036  -0.07560  -0.11880  -0.19444  -1.74916
   D54        1.61064  -0.00024  -0.09029  -0.10850  -0.19894   1.41170
   D55        2.69566  -0.00023  -0.07492  -0.11836  -0.19326   2.50240
   D56       -0.42218  -0.00012  -0.08961  -0.10806  -0.19776  -0.61993
   D57       -3.10452   0.00007  -0.00897  -0.00419  -0.01338  -3.11790
   D58       -0.00473   0.00021  -0.00912   0.00271  -0.00640  -0.01112
   D59        0.01682  -0.00003   0.00359  -0.01301  -0.00957   0.00726
   D60        3.11661   0.00011   0.00344  -0.00612  -0.00258   3.11403
   D61        3.10816  -0.00009   0.00768   0.00500   0.01286   3.12102
   D62       -0.03869  -0.00004   0.00726  -0.00249   0.00483  -0.03386
   D63       -0.01484  -0.00002  -0.00384   0.01303   0.00932  -0.00552
   D64        3.12150   0.00003  -0.00425   0.00554   0.00128   3.12278
   D65       -0.01299   0.00005  -0.00210   0.00851   0.00650  -0.00648
   D66        2.93584  -0.00005  -0.00306   0.00677   0.00396   2.93980
   D67       -3.11572  -0.00007  -0.00210   0.00210  -0.00001  -3.11573
   D68       -0.16690  -0.00016  -0.00306   0.00037  -0.00256  -0.16946
   D69        0.00729   0.00004   0.00269  -0.00823  -0.00562   0.00167
   D70       -3.12951   0.00005   0.00088  -0.00992  -0.00913  -3.13865
   D71       -3.12902  -0.00001   0.00310  -0.00070   0.00243  -3.12659
   D72        0.01736   0.00000   0.00130  -0.00240  -0.00108   0.01628
   D73        0.00338  -0.00005  -0.00038  -0.00011  -0.00050   0.00288
   D74       -2.90023   0.00015   0.00210   0.00111   0.00308  -2.89715
   D75        3.14009  -0.00007   0.00144   0.00161   0.00308  -3.14001
   D76        0.23648   0.00013   0.00392   0.00283   0.00666   0.24314
   D77       -0.48113   0.00075   0.03689   0.03011   0.06682  -0.41431
   D78       -2.51451   0.00038   0.02750   0.04050   0.06753  -2.44699
   D79        1.13107   0.00070   0.02327   0.02140   0.04457   1.17563
   D80        2.40324   0.00057   0.03475   0.02832   0.06304   2.46627
   D81        0.36985   0.00020   0.02535   0.03871   0.06374   0.43359
   D82       -2.26775   0.00051   0.02113   0.01961   0.04078  -2.22697
   D83       -1.06215  -0.00002  -0.00084   0.00014  -0.00073  -1.06289
   D84        3.08960  -0.00001  -0.00002   0.00281   0.00279   3.09239
   D85        1.06236   0.00003  -0.00111   0.00301   0.00193   1.06429
   D86        1.06288   0.00002  -0.00110   0.00021  -0.00091   1.06197
   D87       -1.06855   0.00003  -0.00028   0.00289   0.00261  -1.06594
   D88       -3.09579   0.00006  -0.00136   0.00309   0.00175  -3.09404
   D89       -3.14039  -0.00004  -0.00138  -0.00054  -0.00195   3.14085
   D90        1.01137  -0.00003  -0.00056   0.00214   0.00157   1.01294
   D91       -1.01588   0.00000  -0.00165   0.00234   0.00072  -1.01516
   D92        0.00059  -0.00006  -0.01067  -0.01386  -0.02444  -0.02386
   D93        3.13049  -0.00007  -0.01082   0.00004  -0.01064   3.11985
   D94        2.13345  -0.00009  -0.01122  -0.01753  -0.02873   2.10472
   D95       -1.01983  -0.00010  -0.01137  -0.00364  -0.01493  -1.03476
   D96       -2.12597  -0.00010  -0.01063  -0.01612  -0.02676  -2.15273
   D97        1.00393  -0.00011  -0.01078  -0.00223  -0.01296   0.99097
   D98        3.12769   0.00011  -0.00081   0.01034   0.00967   3.13735
   D99       -0.01575   0.00007   0.00069   0.00498   0.00568  -0.01007
   D100      -0.00379   0.00012  -0.00069  -0.00170  -0.00227  -0.00606
   D101       3.13596   0.00008   0.00081  -0.00706  -0.00626   3.12970
   D102      -3.13000  -0.00007  -0.00014  -0.00304  -0.00334  -3.13334
   D103       0.00531  -0.00004  -0.00137  -0.00565  -0.00709  -0.00177
   D104       0.00261  -0.00009  -0.00027   0.00763   0.00726   0.00988
   D105       3.13793  -0.00005  -0.00150   0.00502   0.00352   3.14145
   D106       0.00365  -0.00011   0.00141  -0.00483  -0.00351   0.00015
   D107      -3.11130  -0.00004   0.00411  -0.00529  -0.00135  -3.11266
   D108      -3.13624  -0.00007   0.00001   0.00014   0.00019  -3.13605
   D109       0.03199   0.00000   0.00271  -0.00032   0.00234   0.03433
   D110      -0.00042   0.00002   0.00116  -0.01099  -0.00978  -0.01020
   D111       3.13645   0.00003  -0.00128  -0.00150  -0.00268   3.13377
   D112      -3.13573  -0.00001   0.00240  -0.00837  -0.00602   3.14143
   D113       0.00114   0.00000  -0.00004   0.00112   0.00108   0.00221
   D114      -0.00195   0.00005  -0.00156   0.00962   0.00809   0.00614
   D115       3.11180  -0.00002  -0.00448   0.01011   0.00576   3.11756
   D116      -3.13869   0.00004   0.00094  -0.00013   0.00080  -3.13789
   D117      -0.02494  -0.00003  -0.00198   0.00036  -0.00152  -0.02647
   D118      -1.53572   0.00027  -0.01727  -0.00824  -0.02505  -1.56077
   D119       1.05476  -0.00063  -0.00597  -0.01371  -0.01988   1.03489
   D120       2.85004  -0.00022  -0.01371  -0.01844  -0.03179   2.81825
   D121       1.63822   0.00034  -0.01393  -0.00879  -0.02240   1.61583
   D122      -2.05448  -0.00057  -0.00263  -0.01426  -0.01722  -2.07170
   D123      -0.25920  -0.00015  -0.01037  -0.01899  -0.02914  -0.28834
   D124      -0.42458  -0.00084   0.01287   0.02728   0.04037  -0.38421
   D125      -2.95054   0.00030   0.00439   0.03028   0.03458  -2.91596
   D126       1.50722  -0.00030   0.01079   0.03601   0.04668   1.55389
   D127       2.98869  -0.00090   0.04891   0.00140   0.05053   3.03922
   D128       0.46274   0.00024   0.04043   0.00440   0.04474   0.50747
   D129      -1.36270  -0.00036   0.04683   0.01012   0.05684  -1.30586
         Item               Value     Threshold  Converged?
 Maximum Force            0.002610     0.000450     NO 
 RMS     Force            0.000366     0.000300     NO 
 Maximum Displacement     0.523514     0.001800     NO 
 RMS     Displacement     0.086957     0.001200     NO 
 Predicted change in Energy=-2.668083D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756979   -2.925932    3.048505
      2          6           0       -2.476921   -3.729960    1.749219
      3          6           0       -1.376090   -3.115039    0.926384
      4          6           0       -1.267741   -1.859658    0.351616
      5          7           0       -0.154424   -3.743255    0.644119
      6          6           0        0.649499   -2.890095   -0.057410
      7          7           0       -0.001645   -1.727544   -0.250429
      8          6           0       -1.587980    3.968646    2.839381
      9          6           0       -0.635629    4.696414    1.860763
     10          6           0        0.043247    3.744983    0.911704
     11          6           0       -0.304613    2.468076    0.504628
     12          7           0        1.249990    4.014898    0.247034
     13          6           0        1.604000    2.937669   -0.516081
     14          7           0        0.674546    1.974175   -0.378108
     15          6           0        5.760491    0.222905    2.232582
     16          6           0        5.984794   -0.273383    0.788954
     17          6           0        4.711050   -0.333137   -0.010820
     18          6           0        3.395592   -0.050176    0.322494
     19          7           0        4.663011   -0.729508   -1.357805
     20          6           0        3.373245   -0.670399   -1.805382
     21          7           0        2.575048   -0.262820   -0.798360
     22          1           0       -3.563431   -3.403355    3.615311
     23          1           0       -3.070269   -1.900394    2.820164
     24          1           0       -1.869844   -2.882789    3.691220
     25          1           0       -3.394573   -3.777009    1.150181
     26          1           0       -2.219147   -4.766720    2.002168
     27          1           0       -1.985191   -1.054866    0.372911
     28          1           0        0.089272   -4.690180    0.915549
     29          1           0        1.645016   -3.125801   -0.394176
     30          1           0       -2.407407    3.468989    2.306850
     31          1           0       -2.043266    4.692782    3.522638
     32          1           0       -1.050204    3.225949    3.440902
     33          1           0       -1.202535    5.445497    1.289230
     34          1           0        0.123880    5.249533    2.431077
     35          1           0       -1.155896    1.881060    0.805786
     36          1           0        1.771450    4.882852    0.314632
     37          1           0        2.490833    2.883401   -1.125274
     38          1           0        5.345553    1.238358    2.249063
     39          1           0        5.086237   -0.441611    2.786672
     40          1           0        6.713964    0.247026    2.769364
     41          1           0        6.446941   -1.270978    0.813054
     42          1           0        6.701831    0.388351    0.281259
     43          1           0        3.000743    0.277612    1.269451
     44          1           0        5.464963   -1.007583   -1.914234
     45          1           0        3.063892   -0.917366   -2.808859
     46          8           0       -1.144333    0.359535   -1.834972
     47          1           0       -1.739587   -0.350737   -2.137482
     48          1           0       -1.344469    1.220251   -2.253401
     49         29           0        0.609537    0.053134   -0.835463
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553396   0.000000
     3  C    2.538900   1.505661   0.000000
     4  C    3.260058   2.629342   1.384947   0.000000
     5  N    3.636259   2.572045   1.402426   2.207481   0.000000
     6  C    4.609998   3.707261   2.263064   2.214704   1.366132
     7  N    4.462170   3.759688   2.280160   1.408159   2.210576
     8  C    6.996106   7.826060   7.340508   6.345129   8.145408
     9  C    8.000688   8.625925   7.901908   6.757157   8.540480
    10  C    7.543758   7.932683   7.005329   5.783112   7.495624
    11  C    6.448312   6.684578   5.700624   4.436250   6.214712
    12  N    8.489944   8.725208   7.628487   6.392207   7.894237
    13  C    8.130573   8.138967   6.899052   5.658104   7.005202
    14  N    6.894062   6.855248   5.639761   4.359272   5.866954
    15  C    9.117466   9.149521   7.986164   7.567770   7.296564
    16  C    9.410642   9.190792   7.891547   7.436854   7.053437
    17  C    8.476645   8.142671   6.758004   6.181228   5.977515
    18  C    7.318144   7.075505   5.703247   5.002175   5.132727
    19  N    8.904836   8.344756   6.883242   6.274806   6.024786
    20  C    8.138015   7.498036   5.999583   5.254116   5.280809
    21  N    7.093733   6.635783   5.169274   4.317334   4.652332
    22  H    1.095247   2.183913   3.478206   4.278422   4.534848
    23  H    1.096366   2.201431   2.816382   3.056877   4.078414
    24  H    1.096336   2.203999   2.818165   3.544331   3.601096
    25  H    2.175889   1.096879   2.136016   2.972769   3.279605
    26  H    2.184625   1.097862   2.143853   3.475702   2.674857
    27  H    3.354899   3.048303   2.218479   1.078368   3.263847
    28  H    3.970292   2.863979   2.151388   3.189256   1.014755
    29  H    5.591919   4.685031   3.297132   3.262435   2.167323
    30  H    6.447269   7.220849   6.805786   5.789323   7.736735
    31  H    7.666746   8.618333   8.255164   7.320608   9.111548
    32  H    6.396303   7.299451   6.829138   5.954361   7.562686
    33  H    8.694375   9.274948   8.569979   7.365369   9.270807
    34  H    8.690155   9.373388   8.630184   7.536668   9.172835
    35  H    5.540797   5.841124   5.002403   3.769848   5.715068
    36  H    9.431746   9.710161   8.616699   7.395911   8.844618
    37  H    8.871770   8.756588   7.425878   6.229341   7.351238
    38  H    9.145023   9.280363   8.116775   7.545440   7.592236
    39  H    8.231430   8.312094   7.236682   6.950784   6.554075
    40  H    9.992214  10.066255   8.952600   8.601817   8.222758
    41  H    9.615001   9.303672   8.038235   7.750858   7.051149
    42  H   10.397654  10.166853   8.828519   8.280857   8.013118
    43  H    6.824887   6.804089   5.548373   4.861101   5.149125
    44  H    9.793323   9.160009   7.701331   7.154678   6.753265
    45  H    8.498564   7.706320   6.204454   5.444223   5.501478
    46  O    6.102727   5.598767   4.444262   3.117886   4.894762
    47  H    5.878876   5.202812   4.142556   2.948744   4.664679
    48  H    6.877225   6.465911   5.376501   4.034580   5.869261
    49  Cu   5.940831   5.524365   4.133296   2.931229   4.145524
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.346391   0.000000
     8  C    7.774319   6.671579   0.000000
     9  C    7.930073   6.791635   1.547356   0.000000
    10  C    6.732828   5.594740   2.535126   1.505592   0.000000
    11  C    5.471400   4.273772   3.057746   2.629480   1.384633
    12  N    6.937737   5.898279   3.844018   2.573742   1.403877
    13  C    5.923199   4.940939   4.744552   3.709247   2.264128
    14  N    4.874895   3.765138   4.410121   3.760277   2.279893
    15  C    6.407579   6.570525   8.270357   7.814147   6.843730
    16  C    6.002407   6.247588   8.918855   8.347315   7.173863
    17  C    4.799626   4.920496   8.142896   7.575367   6.266618
    18  C    3.968689   3.831844   6.879073   6.414604   5.097904
    19  N    4.739984   4.897078   8.874904   8.238653   6.820115
    20  C    3.924443   3.863330   8.228507   7.636386   6.161740
    21  N    3.340558   3.014133   6.961987   6.478687   5.039526
    22  H    5.612583   5.517120   7.671433   8.789581   8.450820
    23  H    4.805893   4.344522   6.053362   7.096887   6.723577
    24  H    4.516566   4.512356   6.909938   7.894187   7.437270
    25  H    4.312703   4.204043   8.130950   8.939552   8.273804
    26  H    3.999088   4.384985   8.798064   9.595751   8.874493
    27  H    3.239573   2.185293   5.610430   6.091982   5.238645
    28  H    2.121511   3.185118   9.027157   9.461874   8.435289
    29  H    1.077044   2.165012   8.440340   8.454179   7.174863
    30  H    7.441260   6.271469   1.097592   2.201082   2.833427
    31  H    8.807256   7.721713   1.094760   2.177908   3.474023
    32  H    7.247977   6.265979   1.096645   2.197949   2.803903
    33  H    8.644394   7.434057   2.175459   1.099616   2.141552
    34  H    8.527742   7.475683   2.176660   1.099114   2.139782
    35  H    5.173826   3.933181   2.946221   3.051208   2.218866
    36  H    7.862308   6.867350   4.300686   2.866934   2.153585
    37  H    6.153381   5.314001   5.790765   4.688091   3.298830
    38  H    6.664598   6.605798   7.475081   6.919788   6.015492
    39  H    5.811069   6.063345   7.999895   7.745732   6.817244
    40  H    7.389853   7.623483   9.098222   8.639394   7.757904
    41  H    6.081906   6.551619   9.804061   9.320422   8.134918
    42  H    6.891563   7.049560   9.385280   8.654050   7.483394
    43  H    4.162124   3.917272   6.094653   5.753144   4.571370
    44  H    5.493664   5.759375   9.854122   9.165338   7.743889
    45  H    4.158296   4.074245   8.798616   8.185741   6.686133
    46  O    4.115538   2.858743   5.922169   5.720643   4.518388
    47  H    4.059898   2.911530   6.591603   6.532873   5.408415
    48  H    5.068849   3.808486   5.792184   5.432541   4.279943
    49  Cu   3.044595   1.971452   5.802138   5.511817   4.123473
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208122   0.000000
    13  C    2.214762   1.366781   0.000000
    14  N    1.407804   2.210540   1.345824   0.000000
    15  C    6.694184   6.218217   5.674637   5.979088   0.000000
    16  C    6.866810   6.411037   5.586173   5.883221   1.542944
    17  C    5.767960   5.563347   4.539517   4.663900   2.538377
    18  C    4.479541   4.597187   3.583327   3.463082   3.052172
    19  N    6.194392   6.060826   4.849148   4.917069   3.873297
    20  C    5.358434   5.538288   4.220270   4.039043   4.775153
    21  N    4.177083   4.598640   3.356448   2.965244   4.423752
    22  H    7.400672   9.462811   9.164024   7.926265  10.099367
    23  H    5.665165   7.763782   7.509073   6.266169   9.101427
    24  H    6.421532   8.317083   7.977889   6.828137   8.366300
    25  H    6.997548   9.116000   8.535166   7.208989  10.049184
    26  H    7.632191   9.603760   8.961899   7.712253   9.414035
    27  H    3.905485   6.015376   5.441777   4.100405   8.067630
    28  H    7.180851   8.807528   7.907467   6.813936   7.618117
    29  H    5.991691   7.180305   6.064834   5.191515   5.920373
    30  H    2.944753   4.232896   4.933825   4.352229   8.789604
    31  H    4.132870   4.694108   5.717886   5.476600   9.085300
    32  H    3.122816   4.014240   4.773428   4.373390   7.540814
    33  H    3.207319   3.024511   4.174325   4.284101   8.754947
    34  H    3.410471   2.749998   4.027556   4.350025   7.554984
    35  H    1.077017   3.264009   3.237403   2.181924   7.254077
    36  H    3.190185   1.014807   2.121759   3.184884   6.426981
    37  H    3.262452   2.168687   1.077281   2.164220   5.389258
    38  H    6.039837   5.337689   4.953069   5.409414   1.097083
    39  H    6.537221   6.405233   5.869726   5.942632   1.096912
    40  H    7.702111   7.100283   6.644203   7.025966   1.094453
    41  H    7.723932   7.434323   6.552357   6.728331   2.172086
    42  H    7.312005   6.547945   5.755229   6.267199   2.172822
    43  H    4.038374   4.251797   3.494985   3.317224   2.923495
    44  H    7.156753   6.903795   5.694461   5.847963   4.335611
    45  H    5.812679   6.079140   4.716928   4.469736   5.829921
    46  O    3.259571   4.840372   3.992440   2.835107   8.015001
    47  H    4.121360   5.803642   4.962070   3.785321   8.699293
    48  H    3.200795   4.559983   3.829004   2.856842   8.461631
    49  Cu   2.909203   4.156628   3.067818   1.975804   5.997837
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505201   0.000000
    18  C    2.640335   1.386216   0.000000
    19  N    2.561978   1.404915   2.211616   0.000000
    20  C    3.702484   2.263609   2.216537   1.366498   0.000000
    21  N    3.761122   2.277645   1.405284   2.211417   1.348085
    22  H   10.438085   9.541599   8.397289   9.977760   9.217941
    23  H    9.421632   8.427319   7.174192   8.867357   8.026671
    24  H    8.770832   7.969567   6.862713   8.532729   7.911845
    25  H   10.018903   8.883092   7.789782   8.972286   8.011850
    26  H    9.432211   8.469735   7.522791   8.657516   7.908990
    27  H    8.019007   6.745946   5.474009   6.877487   5.797035
    28  H    7.367585   6.418942   5.728272   6.463292   5.860596
    29  H    5.326327   4.164913   3.610762   3.972291   3.317722
    30  H    9.313345   8.396439   7.070855   9.002660   8.213460
    31  H    9.827796   9.130497   7.894160   9.909294   9.300006
    32  H    8.292729   7.600890   6.342127   8.444765   7.891257
    33  H    9.198563   8.369780   7.230475   8.918638   8.241272
    34  H    8.218849   7.627004   6.575496   8.408821   7.971923
    35  H    7.458643   6.323810   4.967826   6.734677   5.817324
    36  H    6.675628   5.996141   5.193522   6.531214   6.156201
    37  H    5.083042   4.064171   3.394186   4.222031   3.724338
    38  H    2.196795   2.824758   3.028916   4.165076   4.896108
    39  H    2.196949   2.824622   3.013913   4.175966   4.906490
    40  H    2.173601   3.475295   4.133654   4.711003   5.738500
    41  H    1.099707   2.138137   3.322910   2.861507   4.082219
    42  H    1.099904   2.137537   3.335449   2.844807   4.068724
    43  H    3.072301   2.221994   1.077070   3.268012   3.239149
    44  H    2.848947   2.155516   3.194038   1.014922   2.121515
    45  H    4.678743   3.299011   3.266101   2.167494   1.078729
    46  O    7.622993   6.171939   5.043158   5.927811   4.633589
    47  H    8.260513   6.792182   5.701920   6.461009   5.133569
    48  H    8.074959   6.641649   5.542328   6.379144   5.102167
    49  Cu   5.624831   4.201387   3.018881   4.161252   3.017006
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.186842   0.000000
    23  H    6.902534   1.770412   0.000000
    24  H    6.839418   1.773411   1.779005   0.000000
    25  H    7.196021   2.498998   2.532923   3.095369   0.000000
    26  H    7.149292   2.503617   3.099895   2.554233   1.756996
    27  H    4.774411   4.303417   2.807376   3.790222   3.162368
    28  H    5.358926   4.720897   4.625274   3.848266   3.609170
    29  H    3.037266   6.578825   5.836739   5.394790   5.310986
    30  H    6.956550   7.090669   5.434442   6.523078   7.403842
    31  H    8.034790   8.238139   6.709559   7.579431   8.898986
    32  H    6.579157   7.091855   5.544851   6.168561   7.732069
    33  H    7.156329   9.449162   7.732678   8.693400   9.480452
    34  H    6.842771   9.480039   7.840627   8.467441   9.772342
    35  H    4.592325   6.450946   4.692754   5.615133   6.094590
    36  H    5.325641  10.393106   8.702434   9.217676  10.118257
    37  H    3.164280   9.932299   8.329287   8.686948   9.174789
    38  H    4.383608  10.138152   9.000221   8.433601  10.136629
    39  H    4.380695   9.180159   8.285998   7.427289   9.258894
    40  H    5.488098  10.939185  10.017246   9.182991  10.999870
    41  H    4.313304  10.611655   9.746894   8.947105  10.161164
    42  H    4.315083  11.439779  10.352697   9.787840  10.956397
    43  H    2.179249   7.882954   6.633673   6.290924   7.573259
    44  H    3.186135  10.854838   9.801114   9.420028   9.775058
    45  H    2.170139   9.558845   8.383327   8.393788   8.097119
    46  O    3.910970   7.051026   5.521486   6.448088   5.575457
    47  H    4.518524   6.763099   5.361940   6.356259   5.028623
    48  H    4.436131   7.793799   6.201441   7.242201   6.384349
    49  Cu   1.991089   7.012159   5.542640   5.937831   5.886058
                   26         27         28         29         30
    26  H    0.000000
    27  H    4.060428   0.000000
    28  H    2.552527   4.220587   0.000000
    29  H    4.833925   4.249188   2.565736   0.000000
    30  H    8.243494   4.937980   8.645297   8.198105   0.000000
    31  H    9.582534   6.554358   9.969183   9.490790   1.763068
    32  H    8.204824   5.349032   8.386949   7.894097   1.785257
    33  H   10.287427   6.611120  10.224497   9.187467   2.528606
    34  H   10.295585   6.959143  10.054646   8.968954   3.097286
    35  H    6.837749   3.081359   6.689072   5.861201   2.518133
    36  H   10.577659   7.026538   9.738262   8.040952   4.840535
    37  H    9.512578   6.147299   8.203144   6.112317   6.009587
    38  H    9.661604   7.906872   8.034570   6.302901   8.067679
    39  H    8.525881   7.497160   6.820638   5.400432   8.466269
    40  H   10.272619   9.116645   8.467537   6.861354   9.684750
    41  H    9.419940   8.446377   7.219516   5.287367  10.153728
    42  H   10.446058   8.806568   8.361803   6.194906   9.827084
    43  H    7.295849   5.238208   5.768957   4.023540   6.364682
    44  H    9.408234   7.793463   7.104031   4.624870   9.991570
    45  H    8.116280   5.969574   6.078956   3.566664   8.680190
    46  O    6.492870   2.753602   5.881051   4.690835   5.330924
    47  H    6.071868   2.618815   5.612173   4.711225   5.898167
    48  H    7.397212   3.533298   6.857918   5.593023   5.194472
    49  Cu   6.267742   3.069275   5.082887   3.372325   5.535716
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.773261   0.000000
    33  H    2.502302   3.095042   0.000000
    34  H    2.489578   2.548159   1.761133   0.000000
    35  H    4.009301   2.960360   3.597374   3.952974   0.000000
    36  H    4.987934   4.525552   3.179779   2.707079   4.221533
    37  H    6.740549   5.788458   5.102463   4.883511   4.246446
    38  H    8.255282   6.802698   7.842113   6.586997   6.690661
    39  H    8.816657   7.178782   8.743512   7.559137   6.948592
    40  H    9.849937   8.343096   9.585710   8.280623   8.274080
    41  H   10.723427   9.128807  10.190792   9.225842   8.230342
    42  H   10.271874   8.839081   9.437676   8.457083   8.015434
    43  H    7.071959   5.460592   6.661454   5.860522   4.479250
    44  H   10.882429   9.436508   9.816310   9.303784   7.718714
    45  H    9.881532   8.552915   8.688081   8.609950   6.221210
    46  O    6.949036   6.005001   5.969173   6.612081   3.047749
    47  H    7.587244   6.662305   6.754784   7.463730   3.739578
    48  H    6.775648   6.044377   5.515712   6.351023   3.135419
    49  Cu   6.896141   5.577526   6.072521   6.157005   3.025189
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.566836   0.000000
    38  H    5.458807   4.716115   0.000000
    39  H    6.741565   5.752838   1.782853   0.000000
    40  H    7.207290   6.320880   1.768050   1.767489   0.000000
    41  H    7.744563   6.055309   3.093856   2.536638   2.490539
    42  H    6.671605   5.092752   2.536583   3.094524   2.492145
    43  H    4.861180   3.575591   2.716764   2.677410   4.004833
    44  H    7.301172   4.960611   4.731971   4.749977   5.007009
    45  H    6.713354   4.196270   5.952788   5.968767   6.767230
    46  O    5.795082   4.481963   7.718179   7.798809   9.108534
    47  H    6.762448   5.420394   8.483290   8.417091   9.792701
    48  H    5.451457   4.329928   8.064050   8.337751   9.545348
    49  Cu   5.098915   3.410817   5.774851   5.779747   7.091996
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.761007   0.000000
    43  H    3.805615   3.832342   0.000000
    44  H    2.910629   2.880741   4.226105   0.000000
    45  H    4.968733   4.948568   4.250244   2.563910   0.000000
    46  O    8.203539   8.126596   5.179364   6.749673   4.504230
    47  H    8.750529   8.812157   5.871350   7.237875   4.883158
    48  H    8.735871   8.476999   5.672735   7.172632   4.930678
    49  Cu   6.208556   6.202861   3.193575   5.085669   3.295454
                   46         47         48         49
    46  O    0.000000
    47  H    0.974848   0.000000
    48  H    0.977737   1.624057   0.000000
    49  Cu   2.041803   2.716018   2.681576   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.098193    0.040186    2.118657
      2          6           0       -5.156821   -0.993562    0.960656
      3          6           0       -3.803105   -1.239395    0.349072
      4          6           0       -2.917206   -0.372641   -0.268988
      5          7           0       -3.138513   -2.474184    0.369378
      6          6           0       -1.904385   -2.341017   -0.201159
      7          7           0       -1.737029   -1.065932   -0.599806
      8          6           0       -0.169686    4.989609    1.720502
      9          6           0        1.150018    4.891045    0.918645
     10          6           0        1.281348    3.577170    0.195256
     11          6           0        0.323039    2.656456   -0.193507
     12          7           0        2.501163    3.018373   -0.217865
     13          6           0        2.272669    1.812748   -0.819817
     14          7           0        0.950407    1.562024   -0.818438
     15          6           0        3.698657   -2.223664    2.905159
     16          6           0        3.791182   -3.000155    1.575055
     17          6           0        2.836787   -2.484005    0.531815
     18          6           0        1.891408   -1.470674    0.563662
     19          7           0        2.753549   -3.012213   -0.767360
     20          6           0        1.806567   -2.329766   -1.477857
     21          7           0        1.258942   -1.384251   -0.688273
     22          1           0       -6.100474    0.192108    2.533290
     23          1           0       -4.731780    1.011103    1.764992
     24          1           0       -4.444243   -0.303358    2.928768
     25          1           0       -5.843593   -0.628894    0.187025
     26          1           0       -5.577855   -1.938820    1.327425
     27          1           0       -3.037791    0.683630   -0.449624
     28          1           0       -3.521884   -3.335158    0.745515
     29          1           0       -1.189830   -3.139996   -0.306358
     30          1           0       -1.045856    4.941969    1.061136
     31          1           0       -0.214737    5.949051    2.245804
     32          1           0       -0.243201    4.189908    2.467298
     33          1           0        1.199595    5.717161    0.194607
     34          1           0        2.003336    5.021847    1.598932
     35          1           0       -0.742242    2.698039   -0.040494
     36          1           0        3.411156    3.451242   -0.097984
     37          1           0        3.040557    1.175102   -1.225143
     38          1           0        3.943928   -1.162959    2.769746
     39          1           0        2.697528   -2.299561    3.346967
     40          1           0        4.409665   -2.637477    3.627001
     41          1           0        3.588775   -4.065341    1.758812
     42          1           0        4.818968   -2.942155    1.187651
     43          1           0        1.631932   -0.822949    1.384152
     44          1           0        3.317300   -3.776766   -1.124725
     45          1           0        1.551334   -2.533017   -2.506060
     46          8           0       -1.247164    0.996340   -2.518002
     47          1           0       -2.094372    0.692609   -2.892588
     48          1           0       -0.858106    1.737696   -3.022971
     49         29           0       -0.142211   -0.049189   -1.156052
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1961212      0.1740763      0.1182943
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2226.9344584684 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13217 LenP2D=   52010.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.55D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999622    0.002288   -0.001914    0.027330 Ang=   3.15 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.58882086     A.U. after   17 cycles
            NFock= 17  Conv=0.60D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13217 LenP2D=   52010.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000210610   -0.000071320    0.000230361
      3        6           0.000029081   -0.000647161    0.000292623
      4        6           0.000068484    0.000600957    0.001309970
      5        7          -0.000812718    0.001376201   -0.000575098
      6        6           0.000070349    0.000113664   -0.000664191
      7        7          -0.000248213   -0.000386727    0.000110975
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000015761   -0.000012143    0.000330609
     10        6          -0.000602757   -0.000242866    0.000763960
     11        6           0.000179183   -0.000004398    0.001299406
     12        7          -0.001036821   -0.000608989   -0.001316727
     13        6           0.000032637    0.000205354   -0.000405467
     14        7           0.000499219    0.000649007   -0.000012495
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000141746   -0.000085223    0.000100793
     17        6           0.000261239   -0.001137857   -0.000311304
     18        6          -0.000621553    0.000401660    0.001071131
     19        7          -0.000757435    0.001422996    0.000122454
     20        6          -0.000330771   -0.001582455   -0.000470431
     21        7           0.000234565    0.000039802   -0.000719539
     22        1           0.000093769    0.000078006   -0.000114712
     23        1          -0.000156054    0.000184923    0.000077533
     24        1          -0.000085090   -0.000036247   -0.000043350
     25        1          -0.000133676   -0.000307478   -0.000074523
     26        1           0.000141849    0.000279206    0.000113240
     27        1          -0.000020989   -0.000621645   -0.000368573
     28        1           0.000007467   -0.000165759    0.000054757
     29        1           0.000045013    0.000058028    0.000081411
     30        1           0.000263178   -0.000055732    0.000045579
     31        1           0.000272743   -0.000086529    0.000016173
     32        1          -0.000204832    0.000197813    0.000069101
     33        1           0.000255905    0.000000802    0.000112625
     34        1          -0.000045267   -0.000226379   -0.000092032
     35        1          -0.000580951    0.000460695   -0.000145907
     36        1           0.000081103    0.000136541   -0.000085169
     37        1           0.000303645    0.000054434    0.000129357
     38        1           0.000077928    0.000027424    0.000008291
     39        1           0.000065534   -0.000067993    0.000038457
     40        1          -0.000092149    0.000011699   -0.000023640
     41        1          -0.000014586    0.000036572   -0.000029036
     42        1          -0.000103717   -0.000114484    0.000029905
     43        1           0.000170293    0.000230334   -0.000092590
     44        1           0.000095225    0.000201362   -0.000269865
     45        1           0.000200959   -0.000005541   -0.000091071
     46        8           0.002005954    0.001964727   -0.000310960
     47        1          -0.000919680   -0.001852927   -0.001143848
     48        1          -0.000515816   -0.000320684    0.001155239
     49       29           0.002058666   -0.000082377    0.000008664
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002058666 RMS     0.000548304

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002266562 RMS     0.000313664
 Search for a local minimum.
 Step number  14 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   13   14
 DE= -4.43D-04 DEPred=-2.67D-04 R= 1.66D+00
 TightC=F SS=  1.41D+00  RLast= 5.97D-01 DXNew= 4.0447D+00 1.7902D+00
 Trust test= 1.66D+00 RLast= 5.97D-01 DXMaxT set to 2.41D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00054   0.00230   0.00230   0.00236   0.00669
     Eigenvalues ---    0.00726   0.00785   0.01079   0.01389   0.01442
     Eigenvalues ---    0.01491   0.01635   0.01807   0.01837   0.01849
     Eigenvalues ---    0.01856   0.01879   0.01903   0.01925   0.01973
     Eigenvalues ---    0.02015   0.02068   0.02120   0.02164   0.02261
     Eigenvalues ---    0.02266   0.02287   0.02597   0.02710   0.03371
     Eigenvalues ---    0.03984   0.04052   0.04131   0.04397   0.04840
     Eigenvalues ---    0.05300   0.05319   0.05333   0.05344   0.05376
     Eigenvalues ---    0.05393   0.05561   0.05568   0.05591   0.06555
     Eigenvalues ---    0.09260   0.09331   0.09386   0.09453   0.10291
     Eigenvalues ---    0.11134   0.11822   0.12798   0.12883   0.12935
     Eigenvalues ---    0.13548   0.14020   0.14638   0.15798   0.15902
     Eigenvalues ---    0.15987   0.15995   0.15999   0.15999   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16004   0.16008   0.16015   0.16020
     Eigenvalues ---    0.16056   0.16163   0.16410   0.22067   0.22215
     Eigenvalues ---    0.22602   0.22711   0.22780   0.23333   0.23463
     Eigenvalues ---    0.23540   0.23793   0.24478   0.24939   0.24978
     Eigenvalues ---    0.27170   0.27251   0.28043   0.30167   0.31743
     Eigenvalues ---    0.31908   0.32002   0.33689   0.33709   0.33744
     Eigenvalues ---    0.33804   0.33909   0.33917   0.34022   0.34024
     Eigenvalues ---    0.34061   0.34091   0.34129   0.34165   0.34218
     Eigenvalues ---    0.34267   0.34463   0.36133   0.36191   0.36301
     Eigenvalues ---    0.36344   0.36359   0.36383   0.39156   0.39450
     Eigenvalues ---    0.40370   0.42590   0.42842   0.43005   0.45419
     Eigenvalues ---    0.45429   0.45490   0.45540   0.45597   0.46864
     Eigenvalues ---    0.47872   0.49480   0.49592   0.49849   0.53433
     Eigenvalues ---    0.54434   0.54645   0.599601000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12   11   10
 RFO step:  Lambda=-9.12610139D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.41984   -0.14050   -1.18617    0.64884    0.25798
 Iteration  1 RMS(Cart)=  0.05317392 RMS(Int)=  0.00160045
 Iteration  2 RMS(Cart)=  0.00196367 RMS(Int)=  0.00120754
 New curvilinear step failed, DQL= 2.33D-05 SP=-1.02D-01.
 ITry= 1 IFail=1 DXMaxC= 2.87D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05030234 RMS(Int)=  0.00151991
 Iteration  2 RMS(Cart)=  0.00168921 RMS(Int)=  0.00122154
 New curvilinear step failed, DQL= 1.96D-05 SP=-9.53D-02.
 ITry= 2 IFail=1 DXMaxC= 2.77D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04786024 RMS(Int)=  0.00145812
 Iteration  2 RMS(Cart)=  0.00145937 RMS(Int)=  0.00123347
 New curvilinear step failed, DQL= 1.66D-05 SP=-9.29D-02.
 ITry= 3 IFail=1 DXMaxC= 2.69D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04591622 RMS(Int)=  0.00141145
 Iteration  2 RMS(Cart)=  0.00127228 RMS(Int)=  0.00124330
 New curvilinear step failed, DQL= 1.41D-05 SP=-9.81D-02.
 ITry= 4 IFail=1 DXMaxC= 2.61D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04453551 RMS(Int)=  0.00137686
 Iteration  2 RMS(Cart)=  0.00112699 RMS(Int)=  0.00125099
 New curvilinear step failed, DQL= 1.21D-05 SP=-1.14D-01.
 ITry= 5 IFail=1 DXMaxC= 2.52D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04377159 RMS(Int)=  0.00135234
 Iteration  2 RMS(Cart)=  0.00102374 RMS(Int)=  0.00125652
 New curvilinear step failed, DQL= 1.04D-05 SP=-1.43D-01.
 ITry= 6 IFail=1 DXMaxC= 2.43D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04365678 RMS(Int)=  0.00133722
 Iteration  2 RMS(Cart)=  0.00096545 RMS(Int)=  0.00125986
 New curvilinear step failed, DQL= 1.06D-05 SP=-1.58D-01.
 ITry= 7 IFail=1 DXMaxC= 2.35D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04419613 RMS(Int)=  0.00133236
 Iteration  2 RMS(Cart)=  0.00094886 RMS(Int)=  0.00126099
 New curvilinear step failed, DQL= 9.01D-05 SP=-2.10D-02.
 ITry= 8 IFail=1 DXMaxC= 2.26D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04536626 RMS(Int)=  0.00134012
 Iteration  2 RMS(Cart)=  0.00099151 RMS(Int)=  0.00125988
 New curvilinear step failed, DQL= 1.73D-04 SP=-1.20D-02.
 ITry= 9 IFail=1 DXMaxC= 2.30D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04712018 RMS(Int)=  0.00136418
 Iteration  2 RMS(Cart)=  0.00110082 RMS(Int)=  0.00125653
 New curvilinear step failed, DQL= 2.33D-04 SP=-9.39D-03.
 ITry=10 IFail=1 DXMaxC= 2.44D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01063488 RMS(Int)=  0.01959803 XScale=  5.00740697
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01063585 RMS(Int)=  0.01472538 XScale=  2.50423595
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01064085 RMS(Int)=  0.00986923 XScale=  1.66973630
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01065681 RMS(Int)=  0.00506465 XScale=  1.25225985
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01071650 RMS(Int)=  0.00120868 XScale=  1.00120961
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00069051 RMS(Int)=  0.00114831 XScale=  1.00054524
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00001028 RMS(Int)=  0.00114825 XScale=  1.00068622
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00001029 RMS(Int)=  0.00114821 XScale=  1.00082772
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00001030 RMS(Int)=  0.00114818 XScale=  1.00096984
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00001032 RMS(Int)=  0.00114817 XScale=  1.00111274
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00001036 RMS(Int)=  0.00114817 XScale=  1.00125680
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00000068 RMS(Int)=  0.00114817 XScale=  1.00125714
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000001 RMS(Int)=  0.00114817 XScale=  1.00125698
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00009487 RMS(Int)=  0.00013275 XScale=  5.06064109
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00009500 RMS(Int)=  0.00010097 XScale=  2.53037706
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00009518 RMS(Int)=  0.00006991 XScale=  1.68694732
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00009547 RMS(Int)=  0.00004124 XScale=  1.26521849
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00009610 RMS(Int)=  0.00002520 XScale=  1.01214624
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000223 RMS(Int)=  0.00002519 XScale=  1.01211005
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20993  -0.00010  -0.00001   0.00000  -0.00001  -5.20995
    Y1       -5.52921   0.00022   0.00001   0.00000   0.00002  -5.52919
    Z1        5.76084   0.00008   0.00000   0.00000   0.00000   5.76084
    X8       -3.00085   0.00011   0.00001   0.00000   0.00003  -3.00082
    Y8        7.49965  -0.00003  -0.00002   0.00000  -0.00004   7.49961
    Z8        5.36565   0.00047   0.00000   0.00000   0.00000   5.36565
   X15       10.88575  -0.00012  -0.00001   0.00000  -0.00001  10.88574
   Y15        0.42123  -0.00019   0.00001   0.00000   0.00002   0.42125
   Z15        4.21897  -0.00034   0.00000   0.00000   0.00000   4.21897
    R1        2.93549  -0.00012  -0.00050  -0.00120  -0.00246   2.93303
    R2        2.06972  -0.00016  -0.00042  -0.00016  -0.00058   2.06914
    R3        2.07183   0.00020   0.00044   0.00024   0.00068   2.07251
    R4        2.07177  -0.00010   0.00010  -0.00040  -0.00030   2.07148
    R5        2.84529   0.00028  -0.00026   0.00066   0.00065   2.84593
    R6        2.07280   0.00017   0.00033   0.00059   0.00092   2.07372
    R7        2.07466  -0.00020  -0.00049   0.00001  -0.00048   2.07418
    R8        2.61717   0.00003   0.00032   0.00086   0.00305   2.62022
    R9        2.65020  -0.00056  -0.00061  -0.00113  -0.00251   2.64769
   R10        2.66104   0.00088   0.00089   0.00034   0.00217   2.66321
   R11        2.03782  -0.00046  -0.00025  -0.00076  -0.00100   2.03682
   R12        2.58161  -0.00008  -0.00004  -0.00045  -0.00165   2.57997
   R13        1.91761   0.00017   0.00014   0.00008   0.00021   1.91782
   R14        2.54431  -0.00080  -0.00092  -0.00056  -0.00148   2.54283
   R15        2.03532   0.00000   0.00016  -0.00009   0.00006   2.03538
   R16        3.72550   0.00024  -0.00327   0.00343   0.00121   3.72672
   R17        2.92408  -0.00039  -0.00203  -0.00425  -0.00674   2.91734
   R18        2.07415  -0.00019   0.00029  -0.00069  -0.00041   2.07374
   R19        2.06880  -0.00016  -0.00041  -0.00021  -0.00061   2.06818
   R20        2.07236  -0.00020   0.00074  -0.00091  -0.00017   2.07219
   R21        2.84516  -0.00030  -0.00179  -0.00131  -0.00138   2.84378
   R22        2.07797  -0.00019   0.00011  -0.00057  -0.00046   2.07752
   R23        2.07703  -0.00019   0.00058  -0.00021   0.00038   2.07740
   R24        2.61658  -0.00052  -0.00086  -0.00046   0.00102   2.61759
   R25        2.65294   0.00013   0.00086   0.00171   0.00204   2.65498
   R26        2.66036   0.00130   0.00278   0.00151   0.00649   2.66685
   R27        2.03527   0.00017  -0.00027   0.00045   0.00018   2.03545
   R28        2.58284  -0.00051  -0.00035  -0.00083  -0.00207   2.58077
   R29        1.91771   0.00015   0.00014   0.00008   0.00023   1.91793
   R30        2.54324  -0.00027  -0.00062  -0.00063  -0.00131   2.54192
   R31        2.03577   0.00017   0.00024   0.00037   0.00062   2.03638
   R32        3.73373   0.00051   0.00390   0.00505   0.01098   3.74471
   R33        2.91574   0.00037   0.00104   0.00051   0.00120   2.91695
   R34        2.07319   0.00000  -0.00010  -0.00007  -0.00017   2.07302
   R35        2.07286   0.00002   0.00015  -0.00001   0.00014   2.07301
   R36        2.06822  -0.00009  -0.00013  -0.00002  -0.00015   2.06807
   R37        2.84442   0.00017   0.00019   0.00055   0.00106   2.84548
   R38        2.07815  -0.00004  -0.00005  -0.00003  -0.00008   2.07806
   R39        2.07852  -0.00015  -0.00047  -0.00031  -0.00078   2.07774
   R40        2.61957   0.00009   0.00000   0.00073   0.00168   2.62125
   R41        2.65491   0.00018   0.00048  -0.00061  -0.00045   2.65446
   R42        2.65560   0.00033  -0.00013  -0.00007   0.00043   2.65603
   R43        2.03537  -0.00007   0.00005  -0.00031  -0.00027   2.03510
   R44        2.58231  -0.00037  -0.00070  -0.00026  -0.00150   2.58081
   R45        1.91792   0.00017   0.00008   0.00019   0.00028   1.91820
   R46        2.54751   0.00011   0.00019   0.00018   0.00034   2.54785
   R47        2.03850   0.00003  -0.00001   0.00002   0.00001   2.03851
   R48        3.76261  -0.00076  -0.00041  -0.00571  -0.00557   3.75705
   R49        1.84219   0.00227   0.00468   0.00096   0.00564   1.84784
   R50        1.84765  -0.00067   0.00157  -0.00135   0.00022   1.84787
   R51        3.85845  -0.00037   0.02719  -0.00144   0.02575   3.88420
    A1        1.91770  -0.00008  -0.00019  -0.00009  -0.00028   1.91742
    A2        1.94064   0.00019   0.00019   0.00198   0.00217   1.94282
    A3        1.94424  -0.00002   0.00032  -0.00070  -0.00038   1.94386
    A4        1.88086  -0.00009  -0.00010  -0.00200  -0.00210   1.87876
    A5        1.88555   0.00002  -0.00074   0.00033  -0.00041   1.88514
    A6        1.89285  -0.00003   0.00048   0.00040   0.00088   1.89373
    A7        1.95791   0.00014  -0.00345   0.00189  -0.00039   1.95752
    A8        1.90516  -0.00005   0.00088   0.00018   0.00119   1.90635
    A9        1.91602  -0.00004   0.00015  -0.00062  -0.00125   1.91477
   A10        1.90787   0.00009   0.00021   0.00135   0.00119   1.90905
   A11        1.91763  -0.00015   0.00183  -0.00271  -0.00124   1.91639
   A12        1.85642   0.00001   0.00059  -0.00016   0.00058   1.85700
   A13        2.28392   0.00050   0.00003   0.00169   0.00451   2.28843
   A14        2.16994   0.00007   0.00090  -0.00078  -0.00261   2.16733
   A15        1.82799  -0.00057  -0.00162   0.00000  -0.00146   1.82652
   A16        1.91009   0.00006   0.00041  -0.00085  -0.00115   1.90894
   A17        2.23476  -0.00021   0.00020  -0.00093   0.00016   2.23492
   A18        2.13722   0.00016  -0.00082   0.00163   0.00170   2.13892
   A19        1.91370   0.00083   0.00207   0.00049   0.00280   1.91650
   A20        2.18141  -0.00045  -0.00163  -0.00015  -0.00185   2.17956
   A21        2.18805  -0.00038  -0.00060  -0.00026  -0.00092   2.18713
   A22        1.90526  -0.00028  -0.00126  -0.00025  -0.00062   1.90464
   A23        2.17465   0.00016   0.00016  -0.00029  -0.00057   2.17408
   A24        2.20328   0.00012   0.00108   0.00055   0.00118   2.20446
   A25        1.86767  -0.00004   0.00035   0.00041   0.00034   1.86801
   A26        2.08329   0.00030   0.00055   0.00640   0.01257   2.09586
   A27        2.30840  -0.00027  -0.00369  -0.00441  -0.01197   2.29642
   A28        1.94631  -0.00004  -0.00070  -0.00015  -0.00086   1.94545
   A29        1.91726  -0.00013  -0.00220   0.00045  -0.00175   1.91551
   A30        1.94294   0.00021   0.00287   0.00021   0.00308   1.94602
   A31        1.86862   0.00018   0.00029   0.00160   0.00188   1.87050
   A32        1.90068  -0.00008   0.00122   0.00116   0.00236   1.90304
   A33        1.88554  -0.00015  -0.00157  -0.00332  -0.00489   1.88065
   A34        1.95948  -0.00003   0.00377   0.00102   0.00897   1.96844
   A35        1.90902   0.00004   0.00022   0.00067  -0.00062   1.90840
   A36        1.91115   0.00008  -0.00003  -0.00010  -0.00091   1.91024
   A37        1.91274   0.00001  -0.00522  -0.00046  -0.00695   1.90578
   A38        1.91082  -0.00007  -0.00009  -0.00147  -0.00286   1.90796
   A39        1.85785  -0.00003   0.00118   0.00030   0.00200   1.85985
   A40        2.28473   0.00046   0.00077   0.00270   0.00753   2.29226
   A41        2.17066  -0.00022   0.00005  -0.00275  -0.00611   2.16455
   A42        1.82768  -0.00023  -0.00099   0.00013  -0.00135   1.82632
   A43        1.91043  -0.00021   0.00027  -0.00079  -0.00086   1.90957
   A44        2.23826  -0.00034  -0.00112  -0.00185  -0.00273   2.23553
   A45        2.13396   0.00055   0.00098   0.00279   0.00402   2.13797
   A46        1.91288   0.00071   0.00145  -0.00007   0.00202   1.91490
   A47        2.18291  -0.00030   0.00021   0.00091   0.00079   2.18370
   A48        2.18731  -0.00041  -0.00170  -0.00071  -0.00276   2.18456
   A49        1.90512  -0.00037  -0.00056   0.00009   0.00058   1.90570
   A50        2.17567   0.00002  -0.00116  -0.00011  -0.00183   2.17384
   A51        2.20240   0.00035   0.00173   0.00003   0.00118   2.20358
   A52        1.86864   0.00010  -0.00014   0.00056  -0.00052   1.86812
   A53        2.05259  -0.00021  -0.00660   0.00413   0.00315   2.05574
   A54        2.33930   0.00013   0.00653  -0.00244  -0.00043   2.33887
   A55        1.94632   0.00002   0.00064  -0.00020   0.00044   1.94675
   A56        1.94671   0.00000  -0.00104   0.00071  -0.00033   1.94639
   A57        1.91700   0.00001   0.00056  -0.00020   0.00036   1.91736
   A58        1.89722   0.00005   0.00067   0.00052   0.00119   1.89841
   A59        1.87730  -0.00004  -0.00009  -0.00019  -0.00028   1.87703
   A60        1.87665  -0.00004  -0.00076  -0.00069  -0.00144   1.87521
   A61        1.96805   0.00052  -0.00095   0.00230   0.00235   1.97040
   A62        1.90961  -0.00010  -0.00086  -0.00110  -0.00255   1.90707
   A63        1.91041  -0.00014   0.00126  -0.00047   0.00081   1.91122
   A64        1.90843  -0.00017  -0.00068  -0.00070  -0.00169   1.90674
   A65        1.90741  -0.00019   0.00123   0.00028   0.00118   1.90859
   A66        1.85659   0.00005   0.00006  -0.00047  -0.00027   1.85632
   A67        2.30120  -0.00020  -0.00277   0.00030  -0.00106   2.30014
   A68        2.15264   0.00020   0.00252  -0.00029   0.00082   2.15346
   A69        1.82934  -0.00001   0.00022   0.00000   0.00023   1.82958
   A70        1.90861  -0.00054  -0.00172  -0.00061  -0.00267   1.90594
   A71        2.24133   0.00015   0.00023   0.00023   0.00064   2.24197
   A72        2.13323   0.00039   0.00146   0.00040   0.00203   2.13526
   A73        1.91145   0.00053   0.00109   0.00073   0.00197   1.91342
   A74        2.18453  -0.00014  -0.00043  -0.00017  -0.00067   2.18386
   A75        2.18716  -0.00038  -0.00068  -0.00050  -0.00125   2.18591
   A76        1.90420  -0.00062  -0.00209  -0.00064  -0.00235   1.90184
   A77        2.17178   0.00009   0.00038  -0.00007   0.00008   2.17187
   A78        2.20720   0.00053   0.00170   0.00074   0.00221   2.20942
   A79        1.87112   0.00065   0.00235   0.00068   0.00281   1.87394
   A80        2.17396  -0.00071   0.00000  -0.00050   0.00196   2.17592
   A81        2.23769   0.00006  -0.00237   0.00010  -0.00452   2.23317
   A82        1.96449   0.00005  -0.00982   0.00364  -0.00620   1.95829
   A83        2.17375  -0.00043   0.00058  -0.00614  -0.00557   2.16817
   A84        2.11464   0.00043   0.00073   0.01288   0.01360   2.12823
   A85        2.53169  -0.00065  -0.01432  -0.00348  -0.01282   2.51887
   A86        1.72863   0.00008   0.00805  -0.00064   0.00450   1.73312
   A87        1.58531   0.00019  -0.00060  -0.00160   0.00064   1.58595
   A88        1.68856   0.00044   0.01884  -0.00391   0.01385   1.70242
   A89        1.56647  -0.00023  -0.00060  -0.00594  -0.01141   1.55506
   A90        2.64852  -0.00035  -0.02906   0.02365  -0.00539   2.64313
    D1        3.13902   0.00010   0.00091   0.00030   0.00140   3.14043
    D2        1.02170  -0.00006   0.00229  -0.00276  -0.00066   1.02104
    D3       -1.00682  -0.00002   0.00098  -0.00231  -0.00134  -1.00816
    D4        1.05828   0.00014   0.00103   0.00160   0.00283   1.06111
    D5       -1.05905  -0.00003   0.00242  -0.00146   0.00077  -1.05828
    D6       -3.08757   0.00002   0.00110  -0.00101   0.00009  -3.08748
    D7       -1.05528   0.00006   0.00006   0.00020   0.00046  -1.05482
    D8        3.11058  -0.00010   0.00145  -0.00286  -0.00160   3.10898
    D9        1.08206  -0.00006   0.00013  -0.00241  -0.00228   1.07978
   D10       -1.03936   0.00013  -0.00662   0.07778   0.07026  -0.96910
   D11        2.03790   0.00016  -0.01734   0.09984   0.08178   2.11968
   D12        1.07640   0.00021  -0.00761   0.08018   0.07233   1.14873
   D13       -2.12952   0.00025  -0.01833   0.10223   0.08384  -2.04567
   D14        3.10740   0.00019  -0.00574   0.07921   0.07301  -3.10278
   D15       -0.09852   0.00022  -0.01646   0.10126   0.08452  -0.01400
   D16        3.07456   0.00008   0.00052   0.00457   0.00563   3.08019
   D17       -0.01647  -0.00018  -0.02227   0.00796  -0.01429  -0.03076
   D18       -0.01211   0.00004   0.00961  -0.01422  -0.00414  -0.01625
   D19       -3.10315  -0.00022  -0.01318  -0.01083  -0.02406  -3.12720
   D20       -3.08118  -0.00009  -0.00319   0.00136  -0.00216  -3.08334
   D21        0.06748  -0.00006   0.00480  -0.01215  -0.00747   0.06002
   D22        0.01012  -0.00003  -0.01147   0.01867   0.00701   0.01714
   D23       -3.12440   0.00000  -0.00347   0.00516   0.00171  -3.12269
   D24        0.00990  -0.00002  -0.00445   0.00486  -0.00013   0.00978
   D25       -2.92674   0.00005   0.00261  -0.00459  -0.00232  -2.92906
   D26        3.10431   0.00021   0.01695   0.00161   0.01843   3.12274
   D27        0.16767   0.00028   0.02401  -0.00784   0.01624   0.18391
   D28       -0.00431   0.00001   0.00917  -0.01641  -0.00741  -0.01172
   D29        3.13605  -0.00002   0.00205  -0.01184  -0.00933   3.12672
   D30        3.13018  -0.00001   0.00113  -0.00284  -0.00208   3.12810
   D31       -0.01264  -0.00005  -0.00599   0.00172  -0.00400  -0.01665
   D32       -0.00334   0.00000  -0.00288   0.00706   0.00456   0.00123
   D33        2.89624   0.00002  -0.01021   0.02016   0.01150   2.90774
   D34        3.13951   0.00004   0.00436   0.00240   0.00653  -3.13714
   D35       -0.24410   0.00006  -0.00296   0.01550   0.01347  -0.23063
   D36        0.70525  -0.00037  -0.03675  -0.01647  -0.05418   0.65108
   D37        2.72661   0.00006  -0.00302  -0.02820  -0.03114   2.69547
   D38       -0.87876  -0.00021  -0.03159  -0.00369  -0.03508  -0.91384
   D39       -2.17025  -0.00034  -0.02869  -0.02999  -0.05996  -2.23020
   D40       -0.14889   0.00009   0.00505  -0.04171  -0.03692  -0.18581
   D41        2.52893  -0.00018  -0.02352  -0.01721  -0.04086   2.48807
   D42       -1.09301   0.00003  -0.01805   0.02137   0.00348  -1.08953
   D43        1.03420   0.00005  -0.02200   0.02194   0.00020   1.03440
   D44        3.06390   0.00009  -0.02047   0.02262   0.00173   3.06563
   D45        3.12137  -0.00009  -0.01654   0.01919   0.00281   3.12418
   D46       -1.03460  -0.00007  -0.02049   0.01976  -0.00047  -1.03507
   D47        0.99510  -0.00003  -0.01896   0.02044   0.00106   0.99616
   D48        1.03362   0.00005  -0.01497   0.02290   0.00810   1.04172
   D49       -3.12235   0.00007  -0.01891   0.02346   0.00481  -3.11754
   D50       -1.09266   0.00011  -0.01739   0.02415   0.00635  -1.08631
   D51        0.37594  -0.00007   0.02836  -0.12606  -0.09809   0.27785
   D52       -2.74639  -0.00018   0.02893  -0.13228  -0.10435  -2.85074
   D53       -1.74916  -0.00011   0.02917  -0.12728  -0.09840  -1.84756
   D54        1.41170  -0.00021   0.02974  -0.13350  -0.10466   1.30704
   D55        2.50240  -0.00004   0.03081  -0.12654  -0.09524   2.40716
   D56       -0.61993  -0.00015   0.03139  -0.13276  -0.10150  -0.72143
   D57       -3.11790   0.00020  -0.00234   0.00495   0.00084  -3.11706
   D58       -0.01112   0.00032   0.01046   0.00984   0.01995   0.00883
   D59        0.00726   0.00029  -0.00280   0.01023   0.00614   0.01339
   D60        3.11403   0.00041   0.01000   0.01512   0.02525   3.13928
   D61        3.12102  -0.00032   0.00130  -0.00995  -0.00709   3.11393
   D62       -0.03386  -0.00001  -0.00249   0.00035  -0.00164  -0.03550
   D63       -0.00552  -0.00041   0.00171  -0.01485  -0.01205  -0.01757
   D64        3.12278  -0.00010  -0.00208  -0.00455  -0.00660   3.11618
   D65       -0.00648  -0.00007   0.00290  -0.00207   0.00186  -0.00462
   D66        2.93980   0.00003   0.00293   0.00711   0.01132   2.95112
   D67       -3.11573  -0.00016  -0.00908  -0.00651  -0.01582  -3.13156
   D68       -0.16946  -0.00006  -0.00906   0.00267  -0.00636  -0.17582
   D69        0.00167   0.00039   0.00004   0.01419   0.01377   0.01544
   D70       -3.13865   0.00026  -0.00236   0.00386   0.00036  -3.13828
   D71       -3.12659   0.00007   0.00384   0.00384   0.00828  -3.11831
   D72        0.01628  -0.00006   0.00143  -0.00648  -0.00512   0.01116
   D73        0.00288  -0.00020  -0.00177  -0.00740  -0.00950  -0.00662
   D74       -2.89715  -0.00026   0.00051  -0.01995  -0.02176  -2.91892
   D75       -3.14001  -0.00006   0.00066   0.00312   0.00418  -3.13583
   D76        0.24314  -0.00013   0.00294  -0.00943  -0.00808   0.23506
   D77       -0.41431   0.00046   0.06193   0.02828   0.08829  -0.32602
   D78       -2.44699   0.00012   0.03160   0.03895   0.06780  -2.37918
   D79        1.17563   0.00044   0.05690   0.01690   0.07321   1.24884
   D80        2.46627   0.00056   0.06033   0.04136   0.10112   2.56739
   D81        0.43359   0.00022   0.03000   0.05202   0.08063   0.51422
   D82       -2.22697   0.00054   0.05529   0.02998   0.08604  -2.14094
   D83       -1.06289  -0.00001  -0.00027   0.00052   0.00012  -1.06276
   D84        3.09239  -0.00007   0.00187   0.00065   0.00251   3.09489
   D85        1.06429   0.00000   0.00157   0.00210   0.00382   1.06811
   D86        1.06197   0.00006   0.00031   0.00156   0.00173   1.06370
   D87       -1.06594   0.00000   0.00245   0.00168   0.00412  -1.06182
   D88       -3.09404   0.00007   0.00215   0.00314   0.00543  -3.08861
   D89        3.14085   0.00002  -0.00092   0.00102  -0.00004   3.14081
   D90        1.01294  -0.00004   0.00122   0.00114   0.00235   1.01529
   D91       -1.01516   0.00003   0.00092   0.00260   0.00366  -1.01150
   D92       -0.02386   0.00006  -0.00956  -0.00952  -0.01865  -0.04251
   D93        3.11985  -0.00016  -0.00658  -0.00949  -0.01538   3.10447
   D94        2.10472   0.00016  -0.01180  -0.00987  -0.02152   2.08320
   D95       -1.03476  -0.00006  -0.00882  -0.00984  -0.01825  -1.05301
   D96       -2.15273   0.00002  -0.01141  -0.01067  -0.02213  -2.17486
   D97        0.99097  -0.00019  -0.00843  -0.01064  -0.01886   0.97211
   D98        3.13735   0.00012   0.01036   0.00126   0.01241  -3.13342
   D99       -0.01007   0.00010   0.00672   0.00589   0.01271   0.00264
   D100      -0.00606   0.00031   0.00777   0.00124   0.00959   0.00352
   D101       3.12970   0.00029   0.00414   0.00587   0.00989   3.13958
   D102      -3.13334  -0.00036  -0.00894  -0.01128  -0.02093   3.12891
   D103      -0.00177  -0.00006  -0.00549  -0.00467  -0.01041  -0.01218
   D104       0.00988  -0.00052  -0.00666  -0.01126  -0.01841  -0.00853
   D105       3.14145  -0.00023  -0.00320  -0.00465  -0.00788   3.13357
   D106       0.00015   0.00002  -0.00625   0.00922   0.00255   0.00270
   D107      -3.11266  -0.00010  -0.00687  -0.00066  -0.00840  -3.12106
   D108      -3.13605   0.00004  -0.00287   0.00493   0.00228  -3.13377
   D109       0.03433  -0.00008  -0.00349  -0.00494  -0.00867   0.02566
   D110      -0.01020   0.00056   0.00298   0.01754   0.02077   0.01057
   D111       3.13377   0.00019   0.00382   0.00320   0.00747   3.14123
   D112       3.14143   0.00026  -0.00046   0.01092   0.01022  -3.13153
   D113       0.00221  -0.00011   0.00038  -0.00343  -0.00308  -0.00087
   D114       0.00614  -0.00036   0.00196  -0.01628  -0.01422  -0.00808
   D115       3.11756  -0.00025   0.00258  -0.00594  -0.00265   3.11491
   D116      -3.13789   0.00002   0.00111  -0.00157  -0.00056  -3.13845
   D117      -0.02647   0.00013   0.00173   0.00877   0.01101  -0.01546
   D118      -1.56077   0.00033   0.00029   0.00125   0.00112  -1.55965
   D119       1.03489  -0.00014  -0.00097  -0.00494  -0.00399   1.03089
   D120       2.81825   0.00003   0.00666  -0.01305  -0.00498   2.81327
   D121       1.61583   0.00019  -0.00047  -0.01077  -0.01229   1.60354
   D122      -2.07170  -0.00029  -0.00173  -0.01696  -0.01740  -2.08911
   D123      -0.28834  -0.00012   0.00591  -0.02507  -0.01839  -0.30673
   D124      -0.38421  -0.00064  -0.05796   0.03075  -0.02446  -0.40867
   D125      -2.91596   0.00002  -0.04389   0.03437  -0.01151  -2.92747
   D126       1.55389  -0.00033  -0.05981   0.04342  -0.01714   1.53675
   D127       3.03922  -0.00090  -0.01757  -0.01725  -0.03208   3.00714
   D128       0.50747  -0.00024  -0.00350  -0.01363  -0.01912   0.48835
   D129      -1.30586  -0.00059  -0.01942  -0.00458  -0.02475  -1.33062
         Item               Value     Threshold  Converged?
 Maximum Force            0.002267     0.000450     NO 
 RMS     Force            0.000316     0.000300     NO 
 Maximum Displacement     0.286330     0.001800     NO 
 RMS     Displacement     0.053222     0.001200     NO 
 Predicted change in Energy=-3.448189D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756985   -2.925921    3.048506
      2          6           0       -2.430014   -3.770584    1.788097
      3          6           0       -1.349866   -3.142088    0.947672
      4          6           0       -1.255167   -1.881397    0.378246
      5          7           0       -0.138309   -3.768082    0.626213
      6          6           0        0.651674   -2.910116   -0.083545
      7          7           0       -0.002607   -1.746629   -0.253487
      8          6           0       -1.587966    3.968624    2.839380
      9          6           0       -0.615027    4.675018    1.871036
     10          6           0        0.029380    3.725927    0.897086
     11          6           0       -0.296662    2.430711    0.529921
     12          7           0        1.178442    4.028914    0.147583
     13          6           0        1.530152    2.950407   -0.612828
     14          7           0        0.646381    1.957409   -0.407226
     15          6           0        5.760483    0.222916    2.232582
     16          6           0        5.981132   -0.303059    0.798251
     17          6           0        4.711011   -0.353973   -0.008915
     18          6           0        3.395663   -0.058825    0.317893
     19          7           0        4.665618   -0.756257   -1.353991
     20          6           0        3.376489   -0.712446   -1.802741
     21          7           0        2.579082   -0.283346   -0.803825
     22          1           0       -3.545345   -3.415156    3.629910
     23          1           0       -3.116479   -1.926211    2.776204
     24          1           0       -1.878286   -2.815613    3.694514
     25          1           0       -3.339421   -3.886687    1.185013
     26          1           0       -2.126319   -4.781626    2.088619
     27          1           0       -1.978523   -1.082900    0.408107
     28          1           0        0.110207   -4.717941    0.883047
     29          1           0        1.640822   -3.143535   -0.440194
     30          1           0       -2.425814    3.507391    2.301318
     31          1           0       -2.013317    4.699126    3.534528
     32          1           0       -1.077556    3.200443    3.432520
     33          1           0       -1.156613    5.452496    1.313510
     34          1           0        0.166232    5.189936    2.448082
     35          1           0       -1.116427    1.826872    0.881393
     36          1           0        1.668399    4.917600    0.163589
     37          1           0        2.378407    2.921264   -1.276794
     38          1           0        5.364803    1.246060    2.229975
     39          1           0        5.072786   -0.420074    2.795626
     40          1           0        6.711842    0.238483    2.773257
     41          1           0        6.421788   -1.309504    0.844615
     42          1           0        6.715145    0.332937    0.282873
     43          1           0        3.000209    0.284418    1.258943
     44          1           0        5.469142   -1.037006   -1.907065
     45          1           0        3.069702   -0.973267   -2.803503
     46          8           0       -1.138884    0.325752   -1.881642
     47          1           0       -1.720518   -0.393946   -2.197700
     48          1           0       -1.357031    1.185161   -2.293978
     49         29           0        0.615958    0.027052   -0.853980
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552094   0.000000
     3  C    2.537757   1.506002   0.000000
     4  C    3.236784   2.633814   1.386563   0.000000
     5  N    3.665270   2.569416   1.401098   2.206454   0.000000
     6  C    4.629141   3.706786   2.263490   2.215301   1.365260
     7  N    4.458753   3.762548   2.281490   1.409310   2.208746
     8  C    6.996076   7.855545   7.361893   6.355366   8.176566
     9  C    7.984277   8.638822   7.905677   6.754611   8.547677
    10  C    7.525923   7.939786   7.005320   5.775927   7.500777
    11  C    6.410145   6.677595   5.686813   4.419956   6.201563
    12  N    8.501333   8.748967   7.645636   6.395892   7.921872
    13  C    8.143472   8.162052   6.917237   5.664500   7.032573
    14  N    6.882724   6.862475   5.641420   4.355374   5.870688
    15  C    9.117465   9.123040   7.970653   7.555531   7.300975
    16  C    9.396687   9.151552   7.862947   7.418327   7.034453
    17  C    8.469575   8.117680   6.739649   6.170753   5.964514
    18  C    7.316526   7.062377   5.694135   4.995561   5.132504
    19  N    8.898564   8.325076   6.868471   6.270748   6.005831
    20  C    8.127334   7.480763   5.983842   5.251227   5.252669
    21  N    7.092057   6.630984   5.164958   4.318857   4.644632
    22  H    1.094941   2.182330   3.476938   4.262705   4.555727
    23  H    1.096724   2.202113   2.818298   3.035901   4.109069
    24  H    1.096178   2.202453   2.816195   3.501238   3.653654
    25  H    2.175985   1.097366   2.137543   3.002695   3.251684
    26  H    2.182376   1.097611   2.143064   3.477874   2.667974
    27  H    3.312768   3.054810   2.219593   1.077837   3.262539
    28  H    4.015138   2.858203   2.149256   3.188268   1.014867
    29  H    5.617747   4.682967   3.297027   3.263370   2.166238
    30  H    6.485018   7.296050   6.870632   5.840176   7.808403
    31  H    7.676626   8.657924   8.283515   7.337587   9.146997
    32  H    6.363983   7.288929   6.817354   5.931714   7.570857
    33  H    8.704555   9.322661   8.604537   7.393945   9.302063
    34  H    8.647129   9.352380   8.600721   7.503889   9.146477
    35  H    5.475112   5.820579   4.974882   3.744818   5.685538
    36  H    9.456616   9.742719   8.641949   7.404031   8.883653
    37  H    8.903372   8.791775   7.457379   6.245604   7.396124
    38  H    9.167270   9.280148   8.123233   7.552078   7.615636
    39  H    8.224872   8.278469   7.216283   6.929803   6.562851
    40  H    9.987387  10.030787   8.930406   8.585057   8.221126
    41  H    9.577046   9.235880   7.985461   7.712341   7.009078
    42  H   10.391830  10.136002   8.806938   8.272741   7.994127
    43  H    6.830379   6.797821   5.546258   4.855368   5.164629
    44  H    9.787484   9.139111   7.686337   7.152061   6.731997
    45  H    8.485820   7.691207   6.189320   5.445431   5.464913
    46  O    6.123560   5.649246   4.480564   3.161032   4.904077
    47  H    5.916742   5.271779   4.193213   3.010741   4.675753
    48  H    6.884983   6.509535   5.406795   4.068776   5.877705
    49  Cu   5.943583   5.539004   4.141722   2.943071   4.142816
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.345610   0.000000
     8  C    7.802342   6.689043   0.000000
     9  C    7.934682   6.791627   1.543792   0.000000
    10  C    6.736909   5.592290   2.539137   1.504863   0.000000
    11  C    5.458948   4.260325   3.060431   2.633791   1.385170
    12  N    6.962833   5.908691   3.860366   2.569878   1.404955
    13  C    5.949588   4.953849   4.762055   3.707514   2.265742
    14  N    4.878278   3.763604   4.424674   3.763911   2.282449
    15  C    6.424972   6.578211   8.270323   7.784540   6.848371
    16  C    5.998119   6.244612   8.927751   8.333153   7.187896
    17  C    4.797671   4.921128   8.153204   7.562516   6.275674
    18  C    3.977497   3.837108   6.885841   6.395871   5.098203
    19  N    4.729152   4.897374   8.889104   8.233150   6.830229
    20  C    3.900000   3.858499   8.252728   7.645496   6.179915
    21  N    3.336709   3.018144   6.979720   6.476310   5.046617
    22  H    5.626703   5.515047   7.679614   8.782444   8.440501
    23  H    4.831688   4.348272   6.090108   7.117079   6.736036
    24  H    4.547897   4.499734   6.844078   7.812198   7.365904
    25  H    4.300206   4.217044   8.216473   9.010868   8.329683
    26  H    3.992254   4.382558   8.798883   9.579116   8.856932
    27  H    3.240120   2.186889   5.619743   6.095317   5.234080
    28  H    2.120311   3.183258   9.064625   9.472579   8.444266
    29  H    1.077077   2.164963   8.471333   8.459338   7.181543
    30  H    7.506191   6.324846   1.097376   2.197144   2.836830
    31  H    8.837035   7.742077   1.094435   2.173247   3.475030
    32  H    7.258917   6.262242   1.096557   2.196938   2.816002
    33  H    8.669195   7.457520   2.171686   1.099374   2.135657
    34  H    8.500331   7.446000   2.173001   1.099313   2.137204
    35  H    5.147460   3.911324   2.939926   3.056588   2.218001
    36  H    7.897338   6.883180   4.320224   2.861513   2.155107
    37  H    6.197616   5.339065   5.811365   4.684563   3.300176
    38  H    6.696249   6.628187   7.491644   6.902532   6.032666
    39  H    5.834052   6.067656   7.976729   7.691947   6.799244
    40  H    7.402744   7.627953   9.099733   8.612773   7.767727
    41  H    6.059509   6.532210   9.797647   9.294343   8.137641
    42  H    6.886024   7.052692   9.417835   8.666450   7.522572
    43  H    4.186040   3.928040   6.092824   5.720311   4.560783
    44  H    5.481037   5.760029   9.868528   9.160698   7.754986
    45  H    4.122670   4.066910   8.829399   8.205587   6.709720
    46  O    4.112189   2.869979   5.979986   5.768286   4.543937
    47  H    4.053154   2.925908   6.664965   6.593263   5.441801
    48  H    5.068748   3.820139   5.844002   5.484251   4.308192
    49  Cu   3.036741   1.972094   5.833882   5.526719   4.134245
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208250   0.000000
    13  C    2.216576   1.365687   0.000000
    14  N    1.411237   2.209533   1.345128   0.000000
    15  C    6.668015   6.310939   5.781978   6.010915   0.000000
    16  C    6.852459   6.500399   5.690993   5.917977   1.543581
    17  C    5.755136   5.631450   4.626176   4.692798   2.541358
    18  C    4.458252   4.653460   3.660854   3.485621   3.055779
    19  N    6.191132   6.108435   4.911194   4.941115   3.875696
    20  C    5.367754   5.578142   4.270989   4.065597   4.779348
    21  N    4.173115   4.632770   3.404981   2.985567   4.426893
    22  H    7.371434   9.479185   9.180518   7.920448  10.088932
    23  H    5.655080   7.798686   7.540433   6.275018   9.149575
    24  H    6.327725   8.292880   7.963519   6.780852   8.349892
    25  H    7.042517   9.173009   8.584337   7.250883  10.039646
    26  H    7.602302   9.608053   8.969500   7.702707   9.341724
    27  H    3.897301   6.013729   5.442488   4.098581   8.057672
    28  H    7.168924   8.842483   7.940872   6.820013   7.626200
    29  H    5.980567   7.211331   6.097391   5.197079   5.953851
    30  H    2.971594   4.230983   4.944911   4.379159   8.820882
    31  H    4.137665   4.701905   5.728417   5.488937   9.064408
    32  H    3.102799   4.070222   4.819492   4.388706   7.554091
    33  H    3.238011   2.972954   4.146075   4.292710   8.720059
    34  H    3.392187   2.768544   4.030501   4.339650   7.484209
    35  H    1.077111   3.264030   3.240279   2.187480   7.189595
    36  H    3.190655   1.014927   2.119383   3.183251   6.562465
    37  H    3.265097   2.166945   1.077607   2.164504   5.570928
    38  H    6.028745   5.441162   5.068617   5.452004   1.096993
    39  H    6.487785   6.478544   5.960533   5.958502   1.096987
    40  H    7.678382   7.202780   6.757959   7.061161   1.094374
    41  H    7.695831   7.515134   6.648240   6.752419   2.170735
    42  H    7.323054   6.658350   5.876868   6.320209   2.173672
    43  H    4.000925   4.309896   3.573807   3.333995   2.927605
    44  H    7.156009   6.949477   5.752404   5.871547   4.336931
    45  H    5.833626   6.107994   4.750209   4.494829   5.833807
    46  O    3.309959   4.816759   3.952526   2.832557   8.033598
    47  H    4.176838   5.784982   4.925787   3.786407   8.716267
    48  H    3.263463   4.525127   3.778649   2.858297   8.489681
    49  Cu   2.919870   4.163462   3.072444   1.981614   6.002613
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505761   0.000000
    18  C    2.641030   1.387103   0.000000
    19  N    2.562832   1.404679   2.212328   0.000000
    20  C    3.703636   2.264347   2.219162   1.365705   0.000000
    21  N    3.760449   2.276398   1.405513   2.209063   1.348264
    22  H   10.414279   9.527818   8.391187   9.966390   9.204897
    23  H    9.450579   8.455674   7.206831   8.887538   8.037325
    24  H    8.744811   7.949459   6.842221   8.517689   7.890233
    25  H    9.993232   8.872147   7.795241   8.962521   8.006617
    26  H    9.351651   8.411471   7.478810   8.613104   7.872852
    27  H    8.007276   6.742040   5.471631   6.881591   5.805277
    28  H    7.346164   6.403687   5.728959   6.438248   5.824606
    29  H    5.332949   4.170578   3.628994   3.960241   3.283179
    30  H    9.351763   8.436917   7.109252   9.045904   8.265412
    31  H    9.819383   9.127233   7.889354   9.912971   9.317809
    32  H    8.308969   7.614778   6.350860   8.458736   7.909309
    33  H    9.183644   8.360197   7.217280   8.919785   8.262357
    34  H    8.167496   7.578046   6.520462   8.370033   7.950683
    35  H    7.410726   6.285520   4.922636   6.715768   5.817130
    36  H    6.801304   6.089066   5.269920   6.593863   6.203341
    37  H    5.261339   4.216128   3.529698   4.331450   3.804818
    38  H    2.197605   2.828459   3.039127   4.164487   4.904278
    39  H    2.197337   2.828550   3.013702   4.183076   4.909978
    40  H    2.174363   3.477759   4.136936   4.712824   5.741829
    41  H    1.099664   2.137361   3.316484   2.867767   4.079071
    42  H    1.099491   2.138583   3.342703   2.840111   4.072989
    43  H    3.072990   2.223028   1.076929   3.268642   3.241795
    44  H    2.849482   2.155058   3.194776   1.015068   2.120241
    45  H    4.679554   3.299567   3.268879   2.166823   1.078735
    46  O    7.633601   6.179839   5.054501   5.928019   4.633862
    47  H    8.264345   6.793891   5.711027   6.451810   5.122198
    48  H    8.100945   6.664201   5.563944   6.397263   5.123322
    49  Cu   5.623515   4.198663   3.017850   4.154916   3.011234
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.183817   0.000000
    23  H    6.924957   1.769095   0.000000
    24  H    6.820232   1.772770   1.779733   0.000000
    25  H    7.208899   2.498453   2.534770   3.095111   0.000000
    26  H    7.123311   2.501291   3.099449   2.550613   1.757566
    27  H    4.783287   4.274853   2.759347   3.716559   3.211985
    28  H    5.348506   4.754531   4.667901   3.934120   3.561194
    29  H    3.032036   6.598171   5.870179   5.439436   5.291162
    30  H    7.004326   7.137238   5.497869   6.497781   7.533472
    31  H    8.045898   8.258194   6.759224   7.517654   8.999720
    32  H    6.591996   7.063646   5.556126   6.074762   7.771405
    33  H    7.165083   9.471379   7.773408   8.634328   9.591742
    34  H    6.808345   9.445642   7.843686   8.355984   9.811730
    35  H    4.577092   6.397879   4.655765   5.481491   6.138293
    36  H    5.367967  10.422732   8.749775   9.211351  10.180228
    37  H    3.245535   9.965782   8.373684   8.703166   9.225088
    38  H    4.393548  10.152708   9.071593   8.432342  10.158767
    39  H    4.381016   9.161808   8.326637   7.407024   9.239952
    40  H    5.490676  10.922125  10.063886   9.163324  10.980320
    41  H    4.305432  10.561032   9.751405   8.904017  10.101433
    42  H    4.320617  11.424908  10.391404   9.767278  10.941361
    43  H    2.180532   7.883693   6.678535   6.272313   7.589103
    44  H    3.183958  10.843186   9.820213   9.408817   9.760759
    45  H    2.171499   9.545181   8.385110   8.372637   8.091547
    46  O    3.918669   7.082560   5.538750   6.442702   5.656092
    47  H    4.521248   6.813130   5.388531   6.372405   5.124728
    48  H    4.457584   7.813072   6.203470   7.220799   6.461957
    49  Cu   1.988144   7.019296   5.560985   5.915301   5.926202
                   26         27         28         29         30
    26  H    0.000000
    27  H    4.065285   0.000000
    28  H    2.541556   4.219228   0.000000
    29  H    4.823856   4.250351   2.563689   0.000000
    30  H    8.297153   4.985487   8.723472   8.263669   0.000000
    31  H    9.591041   6.573244  10.011036   9.521474   1.763857
    32  H    8.162070   5.320323   8.403058   7.914136   1.786515
    33  H   10.309141   6.648811  10.258066   9.208304   2.523900
    34  H   10.238020   6.936133  10.030877   8.942220   3.093736
    35  H    6.793344   3.071479   6.658769   5.835577   2.560239
    36  H   10.591535   7.026082   9.787197   8.083762   4.829198
    37  H    9.536932   6.152647   8.256337   6.166499   6.018884
    38  H    9.616126   7.916292   8.061904   6.345580   8.112485
    39  H    8.446899   7.473991   6.837894   5.446664   8.479288
    40  H   10.187409   9.102880   8.468802   6.890541   9.716236
    41  H    9.309850   8.414697   7.173212   5.279398  10.178631
    42  H   10.372606   8.809094   8.336473   6.193338   9.884756
    43  H    7.254960   5.232709   5.789387   4.060278   6.396547
    44  H    9.363691   7.799349   7.074758   4.609253  10.034558
    45  H    8.089196   5.984232   6.030907   3.512405   8.737058
    46  O    6.543953   2.816425   5.885795   4.673381   5.410745
    47  H    6.147271   2.707666   5.616003   4.684834   5.996585
    48  H    7.443219   3.582125   6.862426   5.582225   5.258497
    49  Cu   6.269159   3.091309   5.078188   3.357704   5.596520
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769776   0.000000
    33  H    2.496884   3.093251   0.000000
    34  H    2.484290   2.544448   1.762416   0.000000
    35  H    4.011655   2.897664   3.651505   3.925548   0.000000
    36  H    4.996599   4.601610   3.096632   2.747650   4.221741
    37  H    6.752544   5.848013   5.060946   4.890326   4.250803
    38  H    8.249980   6.838838   7.814274   6.528925   6.645476
    39  H    8.772972   7.165227   8.688450   7.461050   6.857070
    40  H    9.828798   8.359578   9.551407   8.213869   8.208771
    41  H   10.700013   9.125625  10.167432   9.162195   8.164735
    42  H   10.287027   8.880825   9.446517   8.436044   7.995223
    43  H    7.057151   5.464046   6.632584   5.788746   4.412300
    44  H   10.885833   9.451264   9.817656   9.266227   7.703702
    45  H    9.908772   8.573657   8.723644   8.601997   6.240426
    46  O    7.016119   6.042179   6.040929   6.641545   3.144556
    47  H    7.673562   6.710619   6.843060   7.504856   3.844187
    48  H    6.837408   6.077191   5.591448   6.391063   3.248487
    49  Cu   6.928230   5.595756   6.105364   6.145018   3.041715
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562064   0.000000
    38  H    5.604780   4.901254   0.000000
    39  H    6.856255   5.916825   1.783602   0.000000
    40  H    7.358044   6.509906   1.767734   1.766551   0.000000
    41  H    7.863545   6.224846   3.093114   2.533246   2.489991
    42  H    6.819312   5.285763   2.539375   3.094882   2.492176
    43  H    4.943672   3.710735   2.731110   2.674561   4.008925
    44  H    7.361426   5.061402   4.726350   4.759517   5.007653
    45  H    6.743115   4.239823   5.960604   5.972320   6.770064
    46  O    5.757506   4.412920   7.749214   7.811398   9.127410
    47  H    6.728519   5.351624   8.514441   8.431072   9.808929
    48  H    5.396663   4.242902   8.102648   8.356039   9.574956
    49  Cu   5.104953   3.414889   5.792088   5.777789   7.096573
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760462   0.000000
    43  H    3.797297   3.841331   0.000000
    44  H    2.924643   2.867943   4.226749   0.000000
    45  H    4.965712   4.951882   4.253242   2.562221   0.000000
    46  O    8.201848   8.146837   5.195871   6.747131   4.499942
    47  H    8.740199   8.822813   5.890146   7.224210   4.863006
    48  H    8.751237   8.516248   5.693867   7.189184   4.951201
    49  Cu   6.195100   6.211769   3.196143   5.078839   3.289702
                   46         47         48         49
    46  O    0.000000
    47  H    0.977832   0.000000
    48  H    0.977850   1.623259   0.000000
    49  Cu   2.055429   2.727993   2.703239   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.097689    0.154306    2.101039
      2          6           0       -5.163379   -0.925969    0.988526
      3          6           0       -3.817676   -1.177612    0.360989
      4          6           0       -2.919040   -0.313931   -0.246517
      5          7           0       -3.180264   -2.425133    0.339170
      6          6           0       -1.947605   -2.304847   -0.235303
      7          7           0       -1.756772   -1.025404   -0.605811
      8          6           0       -0.065544    5.001980    1.750814
      9          6           0        1.258581    4.852214    0.971355
     10          6           0        1.344074    3.556146    0.211412
     11          6           0        0.370089    2.636780   -0.141881
     12          7           0        2.539690    3.018849   -0.294270
     13          6           0        2.286646    1.821461   -0.900350
     14          7           0        0.969052    1.560011   -0.829923
     15          6           0        3.645862   -2.294789    2.925912
     16          6           0        3.707921   -3.087757    1.603039
     17          6           0        2.779346   -2.543816    0.549857
     18          6           0        1.863193   -1.502594    0.573827
     19          7           0        2.690731   -3.070747   -0.749225
     20          6           0        1.753675   -2.378742   -1.462112
     21          7           0        1.235855   -1.409853   -0.680490
     22          1           0       -6.093498    0.307965    2.529581
     23          1           0       -4.755215    1.116873    1.702317
     24          1           0       -4.422970   -0.146669    2.910838
     25          1           0       -5.871841   -0.604884    0.214447
     26          1           0       -5.560788   -1.861117    1.403633
     27          1           0       -3.026300    0.745104   -0.415852
     28          1           0       -3.579367   -3.287102    0.696494
     29          1           0       -1.250164   -3.115959   -0.360872
     30          1           0       -0.930019    5.015708    1.074996
     31          1           0       -0.067694    5.950093    2.297499
     32          1           0       -0.195412    4.194526    2.481285
     33          1           0        1.364258    5.690944    0.268513
     34          1           0        2.104431    4.920508    1.670184
     35          1           0       -0.686748    2.676927    0.062207
     36          1           0        3.452092    3.458062   -0.225770
     37          1           0        3.035113    1.202535   -1.367216
     38          1           0        3.936289   -1.246863    2.781353
     39          1           0        2.641742   -2.325234    3.366590
     40          1           0        4.336856   -2.731262    3.653698
     41          1           0        3.457089   -4.140374    1.798848
     42          1           0        4.738162   -3.081166    1.219060
     43          1           0        1.622115   -0.841246    1.388859
     44          1           0        3.239696   -3.847823   -1.102994
     45          1           0        1.493469   -2.584550   -2.488564
     46          8           0       -1.211233    1.011271   -2.552891
     47          1           0       -2.055341    0.709094   -2.943182
     48          1           0       -0.820030    1.756705   -3.050364
     49         29           0       -0.134304   -0.052138   -1.162147
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1944432      0.1740215      0.1183065
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2224.0392062378 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13214 LenP2D=   51952.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.54D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999956   -0.000016    0.000386    0.009354 Ang=  -1.07 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.58921195     A.U. after   18 cycles
            NFock= 18  Conv=0.26D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13214 LenP2D=   51952.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000386908    0.000395405   -0.000280897
      3        6          -0.000170606    0.000670340   -0.000958986
      4        6           0.000351340   -0.000364882    0.000961149
      5        7           0.000284511   -0.000119267    0.000629205
      6        6           0.000049594   -0.000484490   -0.000951088
      7        7          -0.000511938    0.000067422    0.000126393
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000411580    0.000825639   -0.000749096
     10        6          -0.000048760   -0.001205412   -0.000757728
     11        6           0.001140642    0.000385840    0.000219779
     12        7           0.000078369   -0.000027983    0.000478948
     13        6          -0.000857772    0.000607293   -0.001684235
     14        7           0.000025046   -0.000418264    0.001494555
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000174113   -0.000011844    0.000119053
     17        6          -0.000100334    0.000474591    0.000117582
     18        6           0.000144980   -0.000281992   -0.000238417
     19        7           0.000224359   -0.000995193    0.000578788
     20        6          -0.000049126    0.001051231   -0.000279183
     21        7          -0.001012618   -0.000749232   -0.000258861
     22        1          -0.000074223   -0.000009967   -0.000000388
     23        1          -0.000017809   -0.000025815    0.000028681
     24        1          -0.000005811    0.000029492   -0.000038324
     25        1          -0.000060644   -0.000312164    0.000086501
     26        1           0.000217313    0.000099302    0.000064118
     27        1           0.000159922    0.000042433   -0.000090291
     28        1           0.000096681   -0.000032163    0.000162975
     29        1          -0.000045989    0.000067871   -0.000034798
     30        1           0.000126558   -0.000265525    0.000215717
     31        1          -0.000026740    0.000062716    0.000020116
     32        1          -0.000086546   -0.000141379   -0.000120934
     33        1           0.000068728    0.000582308    0.000360453
     34        1          -0.000055142   -0.000041377   -0.000214536
     35        1          -0.000053087   -0.000148735    0.000123128
     36        1           0.000070722    0.000043280    0.000311350
     37        1           0.000308499   -0.000126540    0.000293350
     38        1          -0.000003794    0.000001314   -0.000009248
     39        1          -0.000039017    0.000032932   -0.000031417
     40        1           0.000050776   -0.000011609   -0.000123481
     41        1           0.000024711   -0.000059924   -0.000163867
     42        1          -0.000010576    0.000115722   -0.000025242
     43        1          -0.000008129    0.000118011   -0.000065144
     44        1           0.000036808   -0.000074691   -0.000035079
     45        1           0.000086044    0.000158196   -0.000066438
     46        8           0.001007544   -0.001013412   -0.000836316
     47        1           0.000714422   -0.000018860    0.000120407
     48        1           0.000066225   -0.000103413    0.001576426
     49       29          -0.001202044    0.001704609   -0.000174194
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001704609 RMS     0.000471325

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002121964 RMS     0.000273875
 Search for a local minimum.
 Step number  15 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   14   15
 DE= -3.91D-04 DEPred=-3.45D-04 R= 1.13D+00
 TightC=F SS=  1.41D+00  RLast= 4.08D-01 DXNew= 4.0447D+00 1.2251D+00
 Trust test= 1.13D+00 RLast= 4.08D-01 DXMaxT set to 2.41D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00054   0.00230   0.00230   0.00235   0.00520
     Eigenvalues ---    0.00689   0.00801   0.00962   0.01381   0.01432
     Eigenvalues ---    0.01494   0.01625   0.01762   0.01824   0.01846
     Eigenvalues ---    0.01851   0.01877   0.01904   0.01924   0.01976
     Eigenvalues ---    0.02015   0.02102   0.02114   0.02169   0.02259
     Eigenvalues ---    0.02282   0.02289   0.02636   0.03005   0.03668
     Eigenvalues ---    0.03957   0.04016   0.04118   0.04420   0.04826
     Eigenvalues ---    0.05298   0.05310   0.05329   0.05338   0.05366
     Eigenvalues ---    0.05389   0.05562   0.05570   0.05600   0.06695
     Eigenvalues ---    0.09320   0.09365   0.09422   0.09469   0.10687
     Eigenvalues ---    0.11318   0.12102   0.12799   0.12899   0.12990
     Eigenvalues ---    0.13503   0.14149   0.14549   0.15796   0.15873
     Eigenvalues ---    0.15995   0.15999   0.15999   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16004   0.16010   0.16013   0.16021   0.16049
     Eigenvalues ---    0.16076   0.16099   0.16379   0.22133   0.22257
     Eigenvalues ---    0.22540   0.22700   0.22785   0.23336   0.23472
     Eigenvalues ---    0.23543   0.23866   0.24425   0.24935   0.24995
     Eigenvalues ---    0.27171   0.27455   0.28044   0.30256   0.31773
     Eigenvalues ---    0.31901   0.32048   0.33690   0.33712   0.33746
     Eigenvalues ---    0.33807   0.33910   0.33923   0.34022   0.34024
     Eigenvalues ---    0.34068   0.34091   0.34152   0.34166   0.34218
     Eigenvalues ---    0.34267   0.34466   0.36129   0.36188   0.36292
     Eigenvalues ---    0.36344   0.36356   0.36379   0.39426   0.39498
     Eigenvalues ---    0.40364   0.42737   0.42868   0.43090   0.45421
     Eigenvalues ---    0.45479   0.45540   0.45540   0.45584   0.46881
     Eigenvalues ---    0.47879   0.49479   0.49612   0.49842   0.53432
     Eigenvalues ---    0.54435   0.54644   0.605761000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14   13   12   11
 RFO step:  Lambda=-6.43562688D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.80339    0.73740   -0.73708   -0.07377    0.27007
 Iteration  1 RMS(Cart)=  0.04790171 RMS(Int)=  0.00107306
 Iteration  2 RMS(Cart)=  0.00165374 RMS(Int)=  0.00034967
 Iteration  3 RMS(Cart)=  0.00000066 RMS(Int)=  0.00034967
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20995   0.00000  -0.00001   0.00000   0.00000  -5.20995
    Y1       -5.52919   0.00010   0.00001   0.00000   0.00000  -5.52919
    Z1        5.76084  -0.00009   0.00000   0.00000   0.00000   5.76084
    X8       -3.00082   0.00073   0.00001   0.00000   0.00000  -3.00082
    Y8        7.49961   0.00032  -0.00001   0.00000   0.00000   7.49961
    Z8        5.36565   0.00005   0.00000   0.00000   0.00000   5.36565
   X15       10.88574   0.00002   0.00000   0.00000   0.00000  10.88574
   Y15        0.42125   0.00007   0.00001   0.00000   0.00000   0.42125
   Z15        4.21897  -0.00005   0.00000   0.00000   0.00000   4.21897
    R1        2.93303   0.00003  -0.00033  -0.00030  -0.00112   2.93191
    R2        2.06914   0.00006  -0.00024   0.00015  -0.00015   2.06899
    R3        2.07251  -0.00002   0.00023  -0.00001   0.00060   2.07310
    R4        2.07148  -0.00002  -0.00003  -0.00022  -0.00030   2.07117
    R5        2.84593   0.00017  -0.00046   0.00141   0.00100   2.84693
    R6        2.07372   0.00004   0.00012   0.00054   0.00066   2.07438
    R7        2.07418  -0.00001  -0.00004  -0.00024  -0.00028   2.07391
    R8        2.62022  -0.00073   0.00016  -0.00116  -0.00046   2.61976
    R9        2.64769   0.00036  -0.00047   0.00036  -0.00033   2.64737
   R10        2.66321  -0.00028   0.00065  -0.00095  -0.00005   2.66316
   R11        2.03682  -0.00008  -0.00013  -0.00045  -0.00058   2.03624
   R12        2.57997   0.00018  -0.00003   0.00057   0.00019   2.58016
   R13        1.91782   0.00010   0.00007   0.00016   0.00023   1.91806
   R14        2.54283   0.00022  -0.00040  -0.00004  -0.00044   2.54239
   R15        2.03538  -0.00005   0.00006  -0.00015  -0.00009   2.03529
   R16        3.72672   0.00004  -0.00004   0.00115   0.00138   3.72810
   R17        2.91734   0.00080  -0.00173   0.00086  -0.00107   2.91627
   R18        2.07374  -0.00009  -0.00020   0.00000  -0.00014   2.07360
   R19        2.06818   0.00007  -0.00024   0.00011  -0.00062   2.06756
   R20        2.07219  -0.00001  -0.00015   0.00014   0.00054   2.07273
   R21        2.84378   0.00022  -0.00110   0.00006  -0.00057   2.84321
   R22        2.07752   0.00020  -0.00028   0.00097   0.00070   2.07822
   R23        2.07740  -0.00017  -0.00006   0.00005   0.00000   2.07740
   R24        2.61759  -0.00074  -0.00027  -0.00205  -0.00161   2.61599
   R25        2.65498  -0.00037   0.00037   0.00042   0.00061   2.65559
   R26        2.66685  -0.00077   0.00079  -0.00079   0.00064   2.66749
   R27        2.03545   0.00016  -0.00016   0.00052   0.00036   2.03581
   R28        2.58077   0.00005  -0.00005  -0.00010  -0.00046   2.58031
   R29        1.91793   0.00008   0.00013   0.00005   0.00017   1.91811
   R30        2.54192   0.00033  -0.00025   0.00016  -0.00010   2.54182
   R31        2.03638   0.00007  -0.00012   0.00061   0.00049   2.03687
   R32        3.74471  -0.00019   0.00212   0.00070   0.00340   3.74810
   R33        2.91695  -0.00012   0.00053  -0.00002   0.00032   2.91726
   R34        2.07302   0.00000  -0.00002  -0.00005   0.00019   2.07320
   R35        2.07301  -0.00001  -0.00003   0.00008  -0.00003   2.07297
   R36        2.06807  -0.00002  -0.00002  -0.00007  -0.00017   2.06790
   R37        2.84548  -0.00024   0.00011  -0.00064  -0.00047   2.84500
   R38        2.07806   0.00006  -0.00008   0.00019   0.00011   2.07817
   R39        2.07774   0.00007  -0.00017   0.00001  -0.00017   2.07757
   R40        2.62125  -0.00024   0.00009  -0.00064  -0.00033   2.62092
   R41        2.65446  -0.00016  -0.00002  -0.00020  -0.00029   2.65417
   R42        2.65603  -0.00011   0.00000  -0.00075  -0.00062   2.65542
   R43        2.03510  -0.00002   0.00008  -0.00030  -0.00022   2.03488
   R44        2.58081   0.00027  -0.00024   0.00070   0.00034   2.58115
   R45        1.91820   0.00007   0.00009   0.00011   0.00020   1.91840
   R46        2.54785   0.00002   0.00022  -0.00016   0.00005   2.54790
   R47        2.03851   0.00000  -0.00001   0.00004   0.00003   2.03855
   R48        3.75705  -0.00080  -0.00026  -0.00716  -0.00729   3.74976
   R49        1.84784  -0.00045   0.00212  -0.00042   0.00170   1.84953
   R50        1.84787  -0.00077   0.00044  -0.00141  -0.00097   1.84690
   R51        3.88420  -0.00212   0.00726  -0.01343  -0.00617   3.87802
    A1        1.91742  -0.00002  -0.00060   0.00057   0.00015   1.91757
    A2        1.94282   0.00003   0.00035   0.00085   0.00116   1.94398
    A3        1.94386   0.00000   0.00016  -0.00062  -0.00026   1.94360
    A4        1.87876  -0.00003   0.00006  -0.00165  -0.00180   1.87696
    A5        1.88514   0.00003  -0.00020   0.00064   0.00051   1.88565
    A6        1.89373  -0.00001   0.00022   0.00016   0.00017   1.89390
    A7        1.95752   0.00033  -0.00198   0.00275   0.00112   1.95864
    A8        1.90635  -0.00012   0.00027   0.00038   0.00072   1.90707
    A9        1.91477  -0.00006   0.00052  -0.00170  -0.00150   1.91328
   A10        1.90905   0.00011  -0.00006   0.00360   0.00344   1.91250
   A11        1.91639  -0.00029   0.00104  -0.00446  -0.00352   1.91287
   A12        1.85700   0.00002   0.00033  -0.00070  -0.00032   1.85668
   A13        2.28843   0.00008  -0.00062   0.00075   0.00094   2.28938
   A14        2.16733  -0.00023   0.00057  -0.00017  -0.00036   2.16697
   A15        1.82652   0.00015  -0.00043  -0.00017  -0.00049   1.82603
   A16        1.90894   0.00012   0.00022   0.00000  -0.00005   1.90889
   A17        2.23492   0.00011  -0.00099   0.00136   0.00058   2.23550
   A18        2.13892  -0.00023   0.00091  -0.00145  -0.00034   2.13858
   A19        1.91650  -0.00016   0.00060   0.00038   0.00107   1.91756
   A20        2.17956   0.00009  -0.00048  -0.00021  -0.00069   2.17887
   A21        2.18713   0.00007  -0.00021  -0.00017  -0.00039   2.18674
   A22        1.90464  -0.00026  -0.00006  -0.00139  -0.00123   1.90341
   A23        2.17408   0.00020  -0.00034   0.00099   0.00051   2.17459
   A24        2.20446   0.00005   0.00040   0.00038   0.00064   2.20510
   A25        1.86801   0.00015  -0.00023   0.00107   0.00079   1.86880
   A26        2.09586  -0.00032  -0.00036   0.00066   0.00196   2.09783
   A27        2.29642   0.00017  -0.00077   0.00045  -0.00141   2.29501
   A28        1.94545   0.00030  -0.00050   0.00197   0.00151   1.94695
   A29        1.91551  -0.00004  -0.00086   0.00059   0.00006   1.91557
   A30        1.94602  -0.00002   0.00097  -0.00041   0.00033   1.94635
   A31        1.87050  -0.00003  -0.00020   0.00110   0.00119   1.87169
   A32        1.90304  -0.00027   0.00096  -0.00197  -0.00141   1.90163
   A33        1.88065   0.00005  -0.00040  -0.00134  -0.00176   1.87889
   A34        1.96844  -0.00095   0.00130  -0.00437  -0.00175   1.96669
   A35        1.90840   0.00002   0.00015   0.00156   0.00110   1.90950
   A36        1.91024   0.00053  -0.00010   0.00125   0.00094   1.91118
   A37        1.90578   0.00067  -0.00200   0.00538   0.00304   1.90882
   A38        1.90796   0.00009  -0.00005  -0.00201  -0.00241   1.90555
   A39        1.85985  -0.00032   0.00064  -0.00166  -0.00088   1.85898
   A40        2.29226  -0.00016   0.00019  -0.00003   0.00139   2.29365
   A41        2.16455  -0.00015  -0.00002  -0.00086  -0.00191   2.16264
   A42        1.82632   0.00031  -0.00034   0.00095   0.00054   1.82686
   A43        1.90957   0.00013   0.00033  -0.00070  -0.00055   1.90902
   A44        2.23553  -0.00004  -0.00044  -0.00045  -0.00089   2.23465
   A45        2.13797  -0.00008   0.00032   0.00122   0.00154   2.13951
   A46        1.91490  -0.00024   0.00030  -0.00041   0.00008   1.91498
   A47        2.18370  -0.00005   0.00019  -0.00018  -0.00008   2.18362
   A48        2.18456   0.00028  -0.00053   0.00062  -0.00001   2.18455
   A49        1.90570  -0.00019   0.00010  -0.00102  -0.00059   1.90510
   A50        2.17384   0.00007  -0.00057   0.00021  -0.00052   2.17331
   A51        2.20358   0.00013   0.00048   0.00086   0.00117   2.20476
   A52        1.86812   0.00000  -0.00027   0.00114   0.00063   1.86875
   A53        2.05574   0.00027  -0.00277   0.00247   0.00136   2.05710
   A54        2.33887  -0.00020   0.00246  -0.00036   0.00065   2.33952
   A55        1.94675   0.00001   0.00027  -0.00020  -0.00001   1.94674
   A56        1.94639   0.00003  -0.00037   0.00050   0.00025   1.94663
   A57        1.91736  -0.00018   0.00020  -0.00094  -0.00063   1.91672
   A58        1.89841  -0.00001   0.00029   0.00021   0.00038   1.89879
   A59        1.87703   0.00006   0.00000   0.00002  -0.00010   1.87692
   A60        1.87521   0.00010  -0.00039   0.00042   0.00013   1.87534
   A61        1.97040   0.00016  -0.00053   0.00064   0.00037   1.97077
   A62        1.90707   0.00006  -0.00062   0.00129   0.00043   1.90750
   A63        1.91122  -0.00005   0.00058  -0.00075  -0.00011   1.91112
   A64        1.90674  -0.00013  -0.00023  -0.00034  -0.00064   1.90611
   A65        1.90859  -0.00007   0.00080  -0.00082  -0.00009   1.90850
   A66        1.85632   0.00002   0.00004  -0.00006   0.00002   1.85633
   A67        2.30014   0.00023  -0.00132  -0.00009  -0.00110   2.29904
   A68        2.15346  -0.00025   0.00102   0.00044   0.00110   2.15456
   A69        1.82958   0.00002   0.00030  -0.00033   0.00000   1.82957
   A70        1.90594   0.00018  -0.00062   0.00027  -0.00043   1.90552
   A71        2.24197  -0.00005  -0.00014   0.00028   0.00017   2.24214
   A72        2.13526  -0.00012   0.00075  -0.00052   0.00026   2.13552
   A73        1.91342  -0.00006   0.00011   0.00049   0.00066   1.91408
   A74        2.18386   0.00005  -0.00002  -0.00001  -0.00007   2.18379
   A75        2.18591   0.00001  -0.00011  -0.00047  -0.00061   2.18530
   A76        1.90184  -0.00003  -0.00043  -0.00104  -0.00134   1.90050
   A77        2.17187  -0.00005  -0.00018   0.00018  -0.00004   2.17183
   A78        2.20942   0.00008   0.00062   0.00079   0.00138   2.21079
   A79        1.87394  -0.00010   0.00057   0.00061   0.00115   1.87509
   A80        2.17592  -0.00030  -0.00043  -0.00384  -0.00368   2.17224
   A81        2.23317   0.00041  -0.00017   0.00329   0.00257   2.23573
   A82        1.95829   0.00068  -0.00193   0.00322   0.00124   1.95953
   A83        2.16817  -0.00028  -0.00027  -0.00305  -0.00337   2.16481
   A84        2.12823  -0.00033   0.00042   0.00609   0.00645   2.13468
   A85        2.51887   0.00044  -0.00534   0.00352  -0.00048   2.51839
   A86        1.73312   0.00003   0.00179   0.00070   0.00167   1.73479
   A87        1.58595  -0.00013   0.00036  -0.00416  -0.00315   1.58279
   A88        1.70242  -0.00013   0.00495  -0.00538  -0.00059   1.70182
   A89        1.55506   0.00007   0.00033  -0.00397  -0.00513   1.54993
   A90        2.64313  -0.00008  -0.00698   0.01866   0.01176   2.65489
    D1        3.14043   0.00014  -0.00134   0.00610   0.00467  -3.13809
    D2        1.02104  -0.00013  -0.00016  -0.00052  -0.00093   1.02011
    D3       -1.00816  -0.00005  -0.00101   0.00106  -0.00011  -1.00827
    D4        1.06111   0.00016  -0.00125   0.00724   0.00608   1.06719
    D5       -1.05828  -0.00010  -0.00006   0.00063   0.00048  -1.05780
    D6       -3.08748  -0.00002  -0.00091   0.00221   0.00130  -3.08618
    D7       -1.05482   0.00017  -0.00189   0.00688   0.00524  -1.04958
    D8        3.10898  -0.00010  -0.00071   0.00026  -0.00036   3.10862
    D9        1.07978  -0.00002  -0.00155   0.00185   0.00046   1.08024
   D10       -0.96910   0.00011   0.00190   0.07888   0.08046  -0.88865
   D11        2.11968   0.00001  -0.00740   0.09092   0.08322   2.20290
   D12        1.14873   0.00025   0.00090   0.08366   0.08451   1.23324
   D13       -2.04567   0.00015  -0.00840   0.09570   0.08727  -1.95840
   D14       -3.10278   0.00017   0.00186   0.08234   0.08409  -3.01869
   D15       -0.01400   0.00007  -0.00744   0.09438   0.08685   0.07285
   D16        3.08019   0.00016   0.00322   0.00360   0.00690   3.08709
   D17       -0.03076   0.00001  -0.00853   0.00698  -0.00156  -0.03233
   D18       -0.01625   0.00026   0.01114  -0.00669   0.00454  -0.01171
   D19       -3.12720   0.00011  -0.00061  -0.00331  -0.00392  -3.13112
   D20       -3.08334  -0.00029  -0.00528  -0.00521  -0.01057  -3.09391
   D21        0.06002  -0.00006   0.00160  -0.00872  -0.00715   0.05287
   D22        0.01714  -0.00037  -0.01254   0.00419  -0.00838   0.00876
   D23       -3.12269  -0.00015  -0.00565   0.00068  -0.00496  -3.12765
   D24        0.00978  -0.00006  -0.00591   0.00689   0.00087   0.01064
   D25       -2.92906  -0.00011  -0.00220  -0.00266  -0.00485  -2.93390
   D26        3.12274   0.00009   0.00507   0.00379   0.00879   3.13153
   D27        0.18391   0.00004   0.00879  -0.00576   0.00308   0.18698
   D28       -0.01172   0.00036   0.00935  -0.00002   0.00930  -0.00242
   D29        3.12672   0.00015   0.00360  -0.00441  -0.00068   3.12604
   D30        3.12810   0.00013   0.00244   0.00351   0.00586   3.13396
   D31       -0.01665  -0.00008  -0.00331  -0.00089  -0.00412  -0.02077
   D32        0.00123  -0.00018  -0.00213  -0.00414  -0.00617  -0.00494
   D33        2.90774  -0.00020  -0.00636   0.00699   0.00104   2.90878
   D34       -3.13714   0.00003   0.00373   0.00035   0.00403  -3.13311
   D35       -0.23063   0.00001  -0.00050   0.01148   0.01124  -0.21939
   D36        0.65108  -0.00018  -0.00815  -0.02327  -0.03166   0.61941
   D37        2.69547   0.00002  -0.00106  -0.02936  -0.03049   2.66498
   D38       -0.91384  -0.00011  -0.00777  -0.01069  -0.01849  -0.93232
   D39       -2.23020  -0.00022  -0.00353  -0.03563  -0.03945  -2.26965
   D40       -0.18581  -0.00003   0.00356  -0.04172  -0.03828  -0.22409
   D41        2.48807  -0.00016  -0.00315  -0.02305  -0.02627   2.46180
   D42       -1.08953  -0.00001  -0.00685   0.01464   0.00830  -1.08123
   D43        1.03440   0.00021  -0.00840   0.01967   0.01179   1.04619
   D44        3.06563   0.00014  -0.00760   0.01928   0.01189   3.07753
   D45        3.12418  -0.00014  -0.00573   0.01167   0.00585   3.13003
   D46       -1.03507   0.00009  -0.00727   0.01670   0.00933  -1.02574
   D47        0.99616   0.00002  -0.00647   0.01630   0.00944   1.00560
   D48        1.04172  -0.00017  -0.00529   0.01321   0.00780   1.04952
   D49       -3.11754   0.00006  -0.00684   0.01824   0.01129  -3.10625
   D50       -1.08631  -0.00001  -0.00603   0.01785   0.01139  -1.07491
   D51        0.27785  -0.00030   0.00316  -0.11663  -0.11375   0.16409
   D52       -2.85074  -0.00026   0.00923  -0.12413  -0.11532  -2.96606
   D53       -1.84756  -0.00016   0.00346  -0.11951  -0.11615  -1.96370
   D54        1.30704  -0.00012   0.00954  -0.12701  -0.11771   1.18933
   D55        2.40716  -0.00020   0.00387  -0.11942  -0.11545   2.29171
   D56       -0.72143  -0.00017   0.00995  -0.12692  -0.11701  -0.83844
   D57       -3.11706  -0.00039  -0.00215  -0.00355  -0.00610  -3.12316
   D58        0.00883  -0.00006   0.00515   0.00182   0.00687   0.01570
   D59        0.01339  -0.00043  -0.00733   0.00287  -0.00477   0.00862
   D60        3.13928  -0.00010  -0.00004   0.00824   0.00820  -3.13571
   D61        3.11393   0.00050   0.00307   0.00417   0.00765   3.12158
   D62       -0.03550   0.00020  -0.00160   0.00833   0.00685  -0.02865
   D63       -0.01757   0.00053   0.00779  -0.00165   0.00642  -0.01115
   D64        3.11618   0.00023   0.00312   0.00251   0.00563   3.12181
   D65       -0.00462   0.00018   0.00433  -0.00311   0.00147  -0.00314
   D66        2.95112   0.00046   0.00222   0.01133   0.01380   2.96492
   D67       -3.13156  -0.00013  -0.00246  -0.00811  -0.01062   3.14101
   D68       -0.17582   0.00015  -0.00457   0.00633   0.00170  -0.17412
   D69        0.01544  -0.00045  -0.00540  -0.00027  -0.00579   0.00965
   D70       -3.13828  -0.00015  -0.00332   0.00462   0.00100  -3.13728
   D71       -3.11831  -0.00014  -0.00072  -0.00442  -0.00499  -3.12331
   D72        0.01116   0.00016   0.00135   0.00047   0.00179   0.01295
   D73       -0.00662   0.00016   0.00068   0.00203   0.00263  -0.00399
   D74       -2.91892  -0.00027   0.00422  -0.01628  -0.01268  -2.93159
   D75       -3.13583  -0.00014  -0.00145  -0.00296  -0.00429  -3.14012
   D76        0.23506  -0.00057   0.00210  -0.02127  -0.01960   0.21546
   D77       -0.32602  -0.00015   0.01748   0.02729   0.04418  -0.28184
   D78       -2.37918  -0.00038   0.01136   0.03167   0.04236  -2.33682
   D79        1.24884  -0.00028   0.01717   0.01459   0.03164   1.28049
   D80        2.56739   0.00029   0.01399   0.04693   0.06068   2.62807
   D81        0.51422   0.00005   0.00787   0.05131   0.05886   0.57308
   D82       -2.14094   0.00015   0.01367   0.03423   0.04814  -2.09280
   D83       -1.06276  -0.00002   0.00036  -0.00106  -0.00077  -1.06353
   D84        3.09489   0.00000   0.00146  -0.00198  -0.00051   3.09438
   D85        1.06811  -0.00003   0.00144  -0.00222  -0.00072   1.06739
   D86        1.06370  -0.00001   0.00066  -0.00058  -0.00012   1.06358
   D87       -1.06182   0.00001   0.00176  -0.00150   0.00014  -1.06169
   D88       -3.08861  -0.00002   0.00174  -0.00174  -0.00007  -3.08867
   D89        3.14081   0.00001   0.00006  -0.00034  -0.00022   3.14059
   D90        1.01529   0.00003   0.00117  -0.00126   0.00004   1.01532
   D91       -1.01150   0.00000   0.00114  -0.00150  -0.00017  -1.01166
   D92       -0.04251  -0.00001  -0.00237  -0.00605  -0.00822  -0.05073
   D93        3.10447   0.00009   0.00191  -0.00871  -0.00651   3.09795
   D94        2.08320   0.00008  -0.00369  -0.00422  -0.00787   2.07533
   D95       -1.05301   0.00018   0.00059  -0.00687  -0.00617  -1.05918
   D96       -2.17486  -0.00001  -0.00331  -0.00494  -0.00826  -2.18313
   D97        0.97211   0.00009   0.00097  -0.00759  -0.00656   0.96556
   D98       -3.13342   0.00003   0.00591  -0.00521   0.00093  -3.13249
   D99        0.00264  -0.00001   0.00227   0.00265   0.00495   0.00759
   D100       0.00352  -0.00005   0.00221  -0.00292  -0.00053   0.00299
   D101       3.13958  -0.00009  -0.00143   0.00495   0.00348  -3.14012
   D102       3.12891   0.00021  -0.00116   0.00327   0.00190   3.13081
   D103      -0.01218  -0.00004  -0.00204  -0.00238  -0.00450  -0.01668
   D104      -0.00853   0.00028   0.00213   0.00123   0.00322  -0.00531
   D105       3.13357   0.00004   0.00125  -0.00442  -0.00318   3.13039
   D106       0.00270  -0.00020  -0.00581   0.00361  -0.00234   0.00036
   D107      -3.12106  -0.00021  -0.00476   0.00048  -0.00454  -3.12560
   D108      -3.13377  -0.00016  -0.00244  -0.00369  -0.00606  -3.13983
   D109       0.02566  -0.00017  -0.00139  -0.00681  -0.00827   0.01739
   D110       0.01057  -0.00042  -0.00589   0.00099  -0.00482   0.00575
   D111       3.14123  -0.00016   0.00050  -0.00545  -0.00482   3.13642
   D112      -3.13153  -0.00018  -0.00499   0.00665   0.00159  -3.12995
   D113      -0.00087   0.00009   0.00140   0.00020   0.00159   0.00072
   D114      -0.00808   0.00038   0.00711  -0.00278   0.00435  -0.00372
   D115       3.11491   0.00038   0.00598   0.00039   0.00658   3.12149
   D116      -3.13845   0.00011   0.00056   0.00384   0.00436  -3.13409
   D117      -0.01546   0.00011  -0.00057   0.00701   0.00659  -0.00887
   D118      -1.55965  -0.00008   0.00026  -0.00231  -0.00227  -1.56192
   D119       1.03089   0.00038  -0.00220  -0.00078  -0.00226   1.02863
   D120       2.81327   0.00024   0.00095  -0.00971  -0.00836   2.80491
   D121       1.60354  -0.00007   0.00154  -0.00604  -0.00491   1.59863
   D122      -2.08911   0.00038  -0.00092  -0.00451  -0.00490  -2.09401
   D123      -0.30673   0.00024   0.00224  -0.01344  -0.01100  -0.31773
   D124      -0.40867   0.00006  -0.01469   0.02439   0.01041  -0.39827
   D125      -2.92747  -0.00039  -0.00952   0.02086   0.01084  -2.91663
   D126       1.53675  -0.00020  -0.01460   0.03149   0.01668   1.55343
   D127       3.00714  -0.00038  -0.00613  -0.00568  -0.01110   2.99604
   D128       0.48835  -0.00083  -0.00096  -0.00921  -0.01067   0.47768
   D129      -1.33062  -0.00065  -0.00603   0.00141  -0.00483  -1.33544
         Item               Value     Threshold  Converged?
 Maximum Force            0.002122     0.000450     NO 
 RMS     Force            0.000274     0.000300     YES
 Maximum Displacement     0.243248     0.001800     NO 
 RMS     Displacement     0.047889     0.001200     NO 
 Predicted change in Energy=-2.040823D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756985   -2.925921    3.048506
      2          6           0       -2.384510   -3.803927    1.824771
      3          6           0       -1.321097   -3.166628    0.968827
      4          6           0       -1.231075   -1.896861    0.419767
      5          7           0       -0.123822   -3.795645    0.603499
      6          6           0        0.650103   -2.935230   -0.121026
      7          7           0        0.002703   -1.762713   -0.247975
      8          6           0       -1.587966    3.968624    2.839380
      9          6           0       -0.549403    4.655163    1.927461
     10          6           0        0.066090    3.708073    0.933532
     11          6           0       -0.253594    2.405610    0.590409
     12          7           0        1.175047    4.025614    0.130915
     13          6           0        1.506146    2.950870   -0.643508
     14          7           0        0.650970    1.944066   -0.390043
     15          6           0        5.760483    0.222916    2.232582
     16          6           0        5.979954   -0.315769    0.802613
     17          6           0        4.711104   -0.365884   -0.006132
     18          6           0        3.396286   -0.068347    0.319908
     19          7           0        4.665244   -0.771165   -1.350133
     20          6           0        3.376848   -0.723103   -1.801097
     21          7           0        2.580226   -0.293858   -0.801582
     22          1           0       -3.527907   -3.425569    3.644116
     23          1           0       -3.158681   -1.954068    2.736037
     24          1           0       -1.888627   -2.752192    3.694283
     25          1           0       -3.283500   -3.984077    1.221162
     26          1           0       -2.040048   -4.787713    2.168194
     27          1           0       -1.947523   -1.094288    0.480185
     28          1           0        0.125084   -4.750758    0.840170
     29          1           0        1.626614   -3.170499   -0.509701
     30          1           0       -2.431462    3.570652    2.261277
     31          1           0       -1.995139    4.695431    3.548626
     32          1           0       -1.137757    3.153939    3.419606
     33          1           0       -1.027891    5.487114    1.390484
     34          1           0        0.245392    5.097671    2.544699
     35          1           0       -1.050794    1.793584    0.978324
     36          1           0        1.652346    4.921371    0.122585
     37          1           0        2.323888    2.932538   -1.345473
     38          1           0        5.371485    1.248666    2.221316
     39          1           0        5.068255   -0.411325    2.799944
     40          1           0        6.711416    0.236769    2.773872
     41          1           0        6.414451   -1.324547    0.857085
     42          1           0        6.718330    0.311812    0.283353
     43          1           0        3.001527    0.280314    1.259121
     44          1           0        5.468899   -1.051726   -1.903303
     45          1           0        3.071172   -0.981095   -2.802949
     46          8           0       -1.146340    0.320305   -1.842115
     47          1           0       -1.736187   -0.399372   -2.145523
     48          1           0       -1.378752    1.182254   -2.239883
     49         29           0        0.620362    0.013568   -0.844094
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.551502   0.000000
     3  C    2.538656   1.506532   0.000000
     4  C    3.208992   2.634644   1.386318   0.000000
     5  N    3.697029   2.569491   1.400926   2.205708   0.000000
     6  C    4.653414   3.708051   2.264278   2.215739   1.365361
     7  N    4.453730   3.763192   2.281235   1.409285   2.207675
     8  C    6.996076   7.878862   7.381193   6.354983   8.211380
     9  C    7.975148   8.656464   7.918011   6.757724   8.564470
    10  C    7.513504   7.951723   7.013348   5.775975   7.513374
    11  C    6.382353   6.680030   5.686176   4.415410   6.202627
    12  N    8.502766   8.765917   7.659058   6.399107   7.942448
    13  C    8.145055   8.176606   6.929409   5.667754   7.051758
    14  N    6.866917   6.867239   5.644003   4.353230   5.876369
    15  C    9.117465   9.095201   7.952035   7.527393   7.309432
    16  C    9.391007   9.120105   7.839666   7.392250   7.028888
    17  C    8.465043   8.094448   6.721768   6.150998   5.959146
    18  C    7.312573   7.045337   5.681034   4.976536   5.134622
    19  N    8.892720   8.305221   6.852160   6.258300   5.991603
    20  C    8.123728   7.472058   5.976118   5.248134   5.241878
    21  N    7.087789   6.623211   5.158244   4.311303   4.642052
    22  H    1.094862   2.181863   3.477677   4.243679   4.579313
    23  H    1.097039   2.202663   2.823127   3.013974   4.141194
    24  H    1.096018   2.201618   2.814598   3.447669   3.708946
    25  H    2.176258   1.097717   2.140776   3.034988   3.224993
    26  H    2.180647   1.097464   2.140861   3.473968   2.665406
    27  H    3.256743   3.056307   2.219409   1.077530   3.261660
    28  H    4.063631   2.857270   2.148827   3.187575   1.014991
    29  H    5.651247   4.684027   3.297735   3.263809   2.166575
    30  H    6.552186   7.387635   6.949409   5.892859   7.895300
    31  H    7.675645   8.681150   8.301907   7.337020   9.180086
    32  H    6.302722   7.246364   6.781555   5.875229   7.566719
    33  H    8.747454   9.399599   8.668968   7.450279   9.359824
    34  H    8.581731   9.309840   8.557797   7.457799   9.110195
    35  H    5.428671   5.816133   4.967581   3.736827   5.677962
    36  H    9.464840   9.763425   8.658708   7.408828   8.909120
    37  H    8.913129   8.809054   7.472733   6.251155   7.420123
    38  H    9.175153   9.265063   8.115060   7.532179   7.632877
    39  H    8.223098   8.246479   7.195033   6.895913   6.575383
    40  H    9.986423   9.998194   8.908567   8.554377   8.227476
    41  H    9.564620   9.192685   7.952638   7.679379   6.994259
    42  H   10.388001  10.108262   8.786456   8.251660   7.986786
    43  H    6.829517   6.783095   5.536313   4.833170   5.177943
    44  H    9.782544   9.118617   7.669810   7.141468   6.715033
    45  H    8.484649   7.690815   6.188285   5.452876   5.452849
    46  O    6.086899   5.655830   4.482259   3.168457   4.895674
    47  H    5.865442   5.270157   4.186786   3.013026   4.657415
    48  H    6.836935   6.511142   5.404806   4.071425   5.868488
    49  Cu   5.932908   5.543047   4.143621   2.945320   4.142396
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.345376   0.000000
     8  C    7.838121   6.701508   0.000000
     9  C    7.952934   6.799005   1.543226   0.000000
    10  C    6.751788   5.597275   2.536936   1.504561   0.000000
    11  C    5.463275   4.259518   3.046544   2.633571   1.384320
    12  N    6.985154   5.917996   3.869531   2.568586   1.405280
    13  C    5.970927   4.963331   4.768633   3.706720   2.265871
    14  N    4.886706   3.765720   4.420503   3.763213   2.281592
    15  C    6.452080   6.576315   8.270323   7.717031   6.801468
    16  C    6.010157   6.238983   8.931845   8.282991   7.154176
    17  C    4.806918   4.917180   8.158626   7.524800   6.249500
    18  C    3.994366   3.835333   6.891128   6.361150   5.072287
    19  N    4.723900   4.892566   8.894957   8.208544   6.814024
    20  C    3.892465   3.857179   8.258070   7.631732   6.170465
    21  N    3.341463   3.017887   6.985642   6.460268   5.034576
    22  H    5.645573   5.511685   7.686681   8.781607   8.435220
    23  H    4.861309   4.351470   6.128303   7.151508   6.760771
    24  H    4.586419   4.483035   6.781638   7.732017   7.292304
    25  H    4.286582   4.229888   8.290893   9.089038   8.394740
    26  H    3.988626   4.377365   8.793651   9.562839   8.839604
    27  H    3.240090   2.186411   5.597156   6.091431   5.227125
    28  H    2.120303   3.182365   9.108183   9.492548   8.459552
    29  H    1.077030   2.165051   8.515688   8.480317   7.199508
    30  H    7.582738   6.377013   1.097301   2.197668   2.831883
    31  H    8.870774   7.753269   1.094106   2.172545   3.473076
    32  H    7.267082   6.239011   1.096842   2.196891   2.817246
    33  H    8.719873   7.503777   2.172279   1.099745   2.137893
    34  H    8.473333   7.410991   2.173197   1.099315   2.135178
    35  H    5.144249   3.906522   2.912539   3.056287   2.216914
    36  H    7.924015   6.894608   4.334550   2.859395   2.155443
    37  H    6.223466   5.351429   5.821433   4.683517   3.300450
    38  H    6.729264   6.632467   7.497609   6.837213   5.987845
    39  H    5.867045   6.064311   7.968110   7.615024   6.743485
    40  H    7.428426   7.624717   9.100043   8.541551   7.719920
    41  H    6.064545   6.521017   9.797236   9.241098   8.101531
    42  H    6.894213   7.048802   9.428685   8.624832   7.497307
    43  H    4.215889   3.929153   6.096253   5.674071   4.524637
    44  H    5.472192   5.755424   9.874022   9.135824   7.739100
    45  H    4.107667   4.068700   8.834204   8.200777   6.706721
    46  O    4.097300   2.863660   5.951610   5.775555   4.544357
    47  H    4.027846   2.912581   6.629526   6.598938   5.440578
    48  H    5.055639   3.814309   5.797115   5.487775   4.305566
    49  Cu   3.036301   1.972825   5.838421   5.531208   4.137214
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208294   0.000000
    13  C    2.217328   1.365442   0.000000
    14  N    1.411576   2.208823   1.345074   0.000000
    15  C    6.605302   6.316941   5.814896   5.995636   0.000000
    16  C    6.805002   6.510446   5.725134   5.909936   1.543749
    17  C    5.717103   5.639834   4.656056   4.686997   2.541599
    18  C    4.417608   4.661559   3.690050   3.477153   3.054928
    19  N    6.168676   6.114251   4.932825   4.940510   3.876029
    20  C    5.356142   5.579508   4.282245   4.066359   4.779879
    21  N    4.153951   4.637016   3.421534   2.983236   4.425748
    22  H    7.351796   9.485805   9.186098   7.910148  10.078595
    23  H    5.661276   7.830993   7.565735   6.283412   9.194793
    24  H    6.237811   8.247566   7.928798   6.722062   8.336470
    25  H    7.099738   9.231599   8.631987   7.295130  10.025737
    26  H    7.577910   9.600108   8.964755   7.687848   9.271399
    27  H    3.889837   6.007148   5.436342   4.091584   8.013694
    28  H    7.170731   8.867365   7.963900   6.827198   7.644211
    29  H    5.986519   7.238669   6.124016   5.208163   6.010346
    30  H    2.981985   4.213353   4.932207   4.379118   8.849640
    31  H    4.126416   4.709510   5.733801   5.484982   9.049036
    32  H    3.057138   4.113923   4.851840   4.379128   7.588520
    33  H    3.276480   2.928384   4.122014   4.306047   8.631509
    34  H    3.363841   2.799985   4.045110   4.326942   7.367285
    35  H    1.077303   3.264112   3.241541   2.188852   7.101666
    36  H    3.190693   1.015020   2.119233   3.182749   6.588199
    37  H    3.266299   2.166650   1.077866   2.165313   5.652851
    38  H    5.969916   5.448973   5.103485   5.439305   1.097091
    39  H    6.413988   6.478210   5.987515   5.936016   1.096969
    40  H    7.614641   7.210544   6.792619   7.046575   1.094285
    41  H    7.645130   7.523489   6.680002   6.742171   2.171245
    42  H    7.286014   6.674095   5.915282   6.319064   2.173676
    43  H    3.944601   4.316961   3.603892   3.318574   2.926219
    44  H    7.135734   6.953746   5.771592   5.871725   4.337659
    45  H    5.834271   6.104915   4.751089   4.498450   5.834262
    46  O    3.326058   4.796978   3.923291   2.824081   8.019779
    47  H    4.189431   5.765237   4.898254   3.777821   8.703742
    48  H    3.282245   4.497474   3.741530   2.849919   8.478913
    49  Cu   2.922920   4.165912   3.074506   1.983411   5.994215
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505510   0.000000
    18  C    2.639992   1.386930   0.000000
    19  N    2.563233   1.404527   2.212067   0.000000
    20  C    3.704239   2.264894   2.219852   1.365885   0.000000
    21  N    3.759265   2.275647   1.405187   2.208173   1.348291
    22  H   10.399251   9.516685   8.382468   9.955708   9.199420
    23  H    9.483501   8.483828   7.236105   8.905607   8.050714
    24  H    8.729976   7.933725   6.820539   8.504342   7.876651
    25  H    9.972123   8.860658   7.795175   8.950804   8.008011
    26  H    9.283508   8.358129   7.432517   8.571594   7.849783
    27  H    7.972136   6.715981   5.443762   6.869000   5.804391
    28  H    7.345069   6.401166   5.735539   6.422432   5.811391
    29  H    5.368726   4.199229   3.666516   3.961868   3.274258
    30  H    9.379973   8.464852   7.139600   9.069559   8.287080
    31  H    9.810954   9.122878   7.885789   9.911721   9.318707
    32  H    8.339623   7.637670   6.367794   8.475356   7.916366
    33  H    9.117507   8.315298   7.182104   8.893189   8.255587
    34  H    8.076224   7.503316   6.447136   8.315530   7.910333
    35  H    7.342455   6.231526   4.865883   6.683766   5.801974
    36  H    6.827757   6.109635   5.289381   6.606922   6.207621
    37  H    5.341590   4.286283   3.595670   4.381710   3.831453
    38  H    2.197818   2.829204   3.041593   4.163381   4.903698
    39  H    2.197648   2.829078   3.010597   4.185098   4.911989
    40  H    2.173981   3.477479   4.135834   4.712766   5.742041
    41  H    1.099722   2.136719   3.312992   2.870152   4.081017
    42  H    1.099403   2.138230   3.343924   2.838359   4.072037
    43  H    3.071602   2.222856   1.076811   3.268298   3.242322
    44  H    2.850403   2.154969   3.194593   1.015171   2.120168
    45  H    4.680145   3.300008   3.269716   2.166982   1.078752
    46  O    7.627794   6.176677   5.045874   5.933621   4.642156
    47  H    8.260589   6.793061   5.703526   6.461362   5.134838
    48  H    8.102556   6.668787   5.560353   6.413843   5.141853
    49  Cu   5.616523   4.192891   3.011207   4.151259   3.009445
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.178089   0.000000
    23  H    6.943061   1.768121   0.000000
    24  H    6.799034   1.772905   1.779965   0.000000
    25  H    7.217513   2.498474   2.536013   3.095084   0.000000
    26  H    7.096565   2.499502   3.098924   2.548573   1.757520
    27  H    4.773273   4.235911   2.700924   3.616979   3.268755
    28  H    5.346684   4.791929   4.711571   4.024334   3.514456
    29  H    3.044607   6.624828   5.908770   5.495943   5.269442
    30  H    7.030830   7.215369   5.592564   6.505884   7.673444
    31  H    8.046818   8.264934   6.799262   7.449808   9.078040
    32  H    6.597661   7.003795   5.535624   5.960002   7.771013
    33  H    7.158443   9.527059   7.856333   8.598518   9.737551
    34  H    6.761481   9.385741   7.832710   8.215590   9.832750
    35  H    4.550800   6.362555   4.645174   5.361201   6.198816
    36  H    5.377143  10.435881   8.789071   9.174916  10.240920
    37  H    3.281945   9.978229   8.402155   8.686805   9.266606
    38  H    4.394135  10.152439   9.126126   8.419366  10.163202
    39  H    4.378935   9.148349   8.370580   7.394438   9.220028
    40  H    5.489277  10.909344  10.110392   9.151054  10.960146
    41  H    4.302880  10.537188   9.776074   8.889824  10.062600
    42  H    4.320628  11.412630  10.426179   9.752039  10.925692
    43  H    2.180291   7.877518   6.717284   6.248177   7.595264
    44  H    3.183172  10.832890   9.837318   9.399880   9.745022
    45  H    2.172278   9.544000   8.392741   8.363637   8.098964
    46  O    3.917550   7.057066   5.493793   6.375182   5.699020
    47  H    4.522028   6.774072   5.316972   6.297804   5.155468
    48  H    4.463309   7.776397   6.145278   7.138219   6.503682
    49  Cu   1.984285   7.012834   5.565078   5.877187   5.957062
                   26         27         28         29         30
    26  H    0.000000
    27  H    4.061936   0.000000
    28  H    2.540238   4.218419   0.000000
    29  H    4.819845   4.250292   2.563974   0.000000
    30  H    8.368043   5.016787   8.820506   8.342027   0.000000
    31  H    9.583195   6.552743  10.052938   9.563470   1.764305
    32  H    8.090117   5.229086   8.410260   7.942273   1.785791
    33  H   10.353809   6.707400  10.317277   9.252640   2.530043
    34  H   10.153118   6.885597   9.995571   8.921870   3.094780
    35  H    6.760761   3.064648   6.650577   5.833082   2.590403
    36  H   10.587002   7.019622   9.818224   8.116576   4.803742
    37  H    9.538977   6.147627   8.285216   6.199336   6.002433
    38  H    9.558845   7.879648   8.088595   6.404025   8.141204
    39  H    8.371371   7.420840   6.863405   5.514679   8.508352
    40  H   10.109421   9.055934   8.484951   6.945973   9.745243
    41  H    9.229902   8.373631   7.162077   5.310276  10.207101
    42  H   10.308587   8.781394   8.331299   6.219405   9.912160
    43  H    7.206163   5.195130   5.810432   4.114271   6.430243
    44  H    9.323034   7.790131   7.054490   4.603746  10.056133
    45  H    8.082522   5.998257   6.013493   3.484138   8.754643
    46  O    6.555391   2.834793   5.875955   4.652989   5.390188
    47  H    6.161008   2.724319   5.595824   4.654405   5.971967
    48  H    7.450434   3.592342   6.851925   5.565268   5.203181
    49  Cu   6.261307   3.094365   5.077484   3.355986   5.622260
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768601   0.000000
    33  H    2.493975   3.094045   0.000000
    34  H    2.487900   2.540995   1.762137   0.000000
    35  H    3.989857   2.796066   3.716526   3.879513   0.000000
    36  H    5.009286   4.666780   3.018493   2.806641   4.221647
    37  H    6.761213   5.893893   5.024514   4.913388   4.252732
    38  H    8.240698   6.887394   7.720540   6.418430   6.564117
    39  H    8.748200   7.183986   8.598904   7.326267   6.754456
    40  H    9.812442   8.398593   9.453928   8.092611   8.117855
    41  H   10.686708   9.146539  10.103054   9.063675   8.091187
    42  H   10.286042   8.923668   9.381547   8.361642   7.939642
    43  H    7.049948   5.482616   6.585153   5.697010   4.334759
    44  H   10.884172   9.469365   9.788449   9.213296   7.675021
    45  H    9.911254   8.575183   8.730689   8.575183   6.243994
    46  O    6.994446   5.976225   6.095871   6.633572   3.183482
    47  H    7.645090   6.629841   6.903314   7.492818   3.877788
    48  H    6.799205   5.997953   5.642206   6.392226   3.292133
    49  Cu   6.932292   5.579609   6.137571   6.121488   3.046707
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.561566   0.000000
    38  H    5.632533   4.984502   0.000000
    39  H    6.875633   5.991448   1.783908   0.000000
    40  H    7.387084   6.594435   1.767673   1.766546   0.000000
    41  H    7.888513   6.301328   3.093594   2.533954   2.489973
    42  H    6.851137   5.369581   2.539170   3.094980   2.491658
    43  H    4.965020   3.778545   2.735000   2.669056   4.007448
    44  H    7.372123   5.106528   4.723746   4.763524   5.007997
    45  H    6.738763   4.242546   5.958734   5.975399   6.770192
    46  O    5.732582   4.371830   7.736625   7.791353   9.113652
    47  H    6.703490   5.312807   8.503194   8.411790   9.796281
    48  H    5.361885   4.192017   8.091502   8.336861   9.564648
    49  Cu   5.107444   3.416690   5.787519   5.765700   7.088049
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760449   0.000000
    43  H    3.792790   3.842881   0.000000
    44  H    2.930571   2.863875   4.226486   0.000000
    45  H    4.969037   4.949610   4.253989   2.561922   0.000000
    46  O    8.194924   8.146823   5.179196   6.756300   4.517106
    47  H    8.735245   8.825196   5.873629   7.238612   4.886851
    48  H    8.752673   8.525675   5.678325   7.210705   4.979854
    49  Cu   6.185146   6.208486   3.188200   5.075932   3.291343
                   46         47         48         49
    46  O    0.000000
    47  H    0.978730   0.000000
    48  H    0.977339   1.624256   0.000000
    49  Cu   2.052162   2.723520   2.703795   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.091636    0.335256    2.078533
      2          6           0       -5.178532   -0.795361    1.019613
      3          6           0       -3.845643   -1.077413    0.376580
      4          6           0       -2.920943   -0.231406   -0.215941
      5          7           0       -3.253573   -2.345691    0.317263
      6          6           0       -2.025912   -2.257506   -0.273740
      7          7           0       -1.790472   -0.975836   -0.608299
      8          6           0        0.086377    5.025375    1.709699
      9          6           0        1.437754    4.786652    1.003769
     10          6           0        1.466366    3.499353    0.225471
     11          6           0        0.462643    2.602943   -0.099079
     12          7           0        2.630764    2.948627   -0.336391
     13          6           0        2.330495    1.768693   -0.954474
     14          7           0        1.012750    1.528739   -0.831210
     15          6           0        3.571953   -2.374212    2.932444
     16          6           0        3.602584   -3.184735    1.618947
     17          6           0        2.694351   -2.619188    0.559782
     18          6           0        1.812288   -1.549004    0.575498
     19          7           0        2.589414   -3.152455   -0.735328
     20          6           0        1.678473   -2.433801   -1.455997
     21          7           0        1.189798   -1.445398   -0.680019
     22          1           0       -6.077736    0.505664    2.522708
     23          1           0       -4.763921    1.280498    1.628406
     24          1           0       -4.396653    0.074418    2.884893
     25          1           0       -5.906913   -0.513864    0.248118
     26          1           0       -5.562200   -1.710562    1.488264
     27          1           0       -2.991848    0.834038   -0.360417
     28          1           0       -3.679534   -3.201046    0.659507
     29          1           0       -1.359970   -3.089924   -0.427340
     30          1           0       -0.736322    5.107430    0.988240
     31          1           0        0.122211    5.965094    2.268905
     32          1           0       -0.142821    4.223154    2.421719
     33          1           0        1.649812    5.626952    0.326741
     34          1           0        2.244776    4.775450    1.750149
     35          1           0       -0.585188    2.663190    0.143823
     36          1           0        3.553789    3.368902   -0.295662
     37          1           0        3.048531    1.144320   -1.460810
     38          1           0        3.902346   -1.339919    2.775322
     39          1           0        2.567966   -2.361221    3.374238
     40          1           0        4.246722   -2.828355    3.664497
     41          1           0        3.312193   -4.224824    1.826973
     42          1           0        4.631881   -3.221599    1.234400
     43          1           0        1.594308   -0.872473    1.384394
     44          1           0        3.115238   -3.947837   -1.083823
     45          1           0        1.416476   -2.636064   -2.482717
     46          8           0       -1.188027    1.054188   -2.536150
     47          1           0       -2.048397    0.782787   -2.915645
     48          1           0       -0.784990    1.797573   -3.026181
     49         29           0       -0.137931   -0.052244   -1.163387
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1946715      0.1741337      0.1184138
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2224.5978399509 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13221 LenP2D=   51980.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.53D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999885    0.000988   -0.000324    0.015132 Ang=   1.74 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.58946864     A.U. after   16 cycles
            NFock= 16  Conv=0.67D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13221 LenP2D=   51980.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000032185    0.000379072   -0.000044078
      3        6          -0.000140127    0.001030044   -0.000201221
      4        6           0.000325541   -0.000316337    0.000364642
      5        7           0.000178601   -0.001212732   -0.000182159
      6        6           0.000011993   -0.000109090    0.000505479
      7        7          -0.000438501    0.000028172   -0.000640805
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000239368    0.000500224   -0.000695944
     10        6           0.000300613   -0.000277476   -0.000692658
     11        6           0.000672406    0.000127909   -0.000649539
     12        7          -0.000031547    0.000504529    0.000295387
     13        6          -0.000497738    0.000178183   -0.000763784
     14        7           0.000144695   -0.000765512    0.001200948
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000066356   -0.000074814    0.000036413
     17        6          -0.000257210    0.000315243    0.000268541
     18        6           0.000178015   -0.000346778   -0.000487967
     19        7           0.000591915   -0.000575021    0.000115835
     20        6           0.000149440    0.000681803    0.000398202
     21        7          -0.000981253   -0.000448096   -0.000512485
     22        1          -0.000079205   -0.000035172   -0.000002625
     23        1           0.000020008   -0.000166501    0.000036838
     24        1           0.000049551   -0.000008879    0.000023385
     25        1           0.000094857   -0.000175266   -0.000046397
     26        1           0.000143932   -0.000117620    0.000152241
     27        1           0.000156371    0.000272014    0.000095030
     28        1           0.000032621   -0.000001399    0.000007576
     29        1          -0.000028898    0.000010800   -0.000061521
     30        1           0.000122081   -0.000100524    0.000023440
     31        1          -0.000086037    0.000146531    0.000163899
     32        1          -0.000010275   -0.000014603   -0.000108266
     33        1           0.000147569    0.000142263    0.000208565
     34        1          -0.000093613    0.000120172    0.000078715
     35        1           0.000203761   -0.000202459    0.000145401
     36        1          -0.000071333    0.000028901    0.000169041
     37        1           0.000159083   -0.000163726    0.000311499
     38        1          -0.000011587   -0.000081869   -0.000035652
     39        1          -0.000041865    0.000034670   -0.000044734
     40        1           0.000088814   -0.000019923   -0.000053060
     41        1           0.000053304   -0.000014368   -0.000083259
     42        1           0.000041157    0.000139344   -0.000025932
     43        1          -0.000075192   -0.000013558    0.000011744
     44        1          -0.000003595   -0.000066507    0.000052288
     45        1           0.000003355    0.000060448    0.000011974
     46        8           0.000258574   -0.002292609   -0.000970408
     47        1           0.001212746    0.000712099    0.000264549
     48        1           0.000067492    0.000231751    0.001391486
     49       29          -0.002016029    0.002335271   -0.000065571
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002335271 RMS     0.000478477

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001859798 RMS     0.000258281
 Search for a local minimum.
 Step number  16 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   15   16
 DE= -2.57D-04 DEPred=-2.04D-04 R= 1.26D+00
 TightC=F SS=  1.41D+00  RLast= 3.86D-01 DXNew= 4.0447D+00 1.1573D+00
 Trust test= 1.26D+00 RLast= 3.86D-01 DXMaxT set to 2.41D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00061   0.00230   0.00230   0.00232   0.00370
     Eigenvalues ---    0.00694   0.00820   0.00890   0.01373   0.01431
     Eigenvalues ---    0.01490   0.01613   0.01756   0.01832   0.01848
     Eigenvalues ---    0.01853   0.01879   0.01887   0.01927   0.01970
     Eigenvalues ---    0.02016   0.02104   0.02128   0.02223   0.02264
     Eigenvalues ---    0.02270   0.02311   0.02605   0.03185   0.03885
     Eigenvalues ---    0.03958   0.04029   0.04260   0.04354   0.04825
     Eigenvalues ---    0.05280   0.05304   0.05323   0.05336   0.05363
     Eigenvalues ---    0.05385   0.05559   0.05571   0.05591   0.06526
     Eigenvalues ---    0.09186   0.09341   0.09411   0.09464   0.09968
     Eigenvalues ---    0.10929   0.12016   0.12806   0.12889   0.13112
     Eigenvalues ---    0.13508   0.13892   0.14506   0.15601   0.15782
     Eigenvalues ---    0.15985   0.15998   0.15999   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16002
     Eigenvalues ---    0.16002   0.16009   0.16010   0.16022   0.16033
     Eigenvalues ---    0.16079   0.16097   0.16209   0.22091   0.22160
     Eigenvalues ---    0.22528   0.22759   0.22786   0.23369   0.23498
     Eigenvalues ---    0.23670   0.24014   0.24457   0.24898   0.24992
     Eigenvalues ---    0.27176   0.27245   0.28056   0.30376   0.31824
     Eigenvalues ---    0.31920   0.32022   0.33691   0.33711   0.33752
     Eigenvalues ---    0.33822   0.33905   0.33916   0.34021   0.34024
     Eigenvalues ---    0.34068   0.34093   0.34154   0.34189   0.34220
     Eigenvalues ---    0.34274   0.34510   0.36137   0.36200   0.36294
     Eigenvalues ---    0.36345   0.36360   0.36395   0.39197   0.39461
     Eigenvalues ---    0.40341   0.42601   0.42838   0.43004   0.45419
     Eigenvalues ---    0.45457   0.45527   0.45540   0.45600   0.46887
     Eigenvalues ---    0.47672   0.49518   0.49661   0.49843   0.53528
     Eigenvalues ---    0.54463   0.54645   0.616081000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15   14   13   12
 RFO step:  Lambda=-6.15175500D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.76563   -0.91242   -0.05737   -0.21317    0.41733
 Iteration  1 RMS(Cart)=  0.05534746 RMS(Int)=  0.00136847
 Iteration  2 RMS(Cart)=  0.00173000 RMS(Int)=  0.00080951
 New curvilinear step failed, DQL= 7.39D-05 SP=-2.86D-03.
 ITry= 1 IFail=1 DXMaxC= 2.38D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05363979 RMS(Int)=  0.00129520
 Iteration  2 RMS(Cart)=  0.00157099 RMS(Int)=  0.00080990
 New curvilinear step failed, DQL= 7.11D-05 SP=-7.10D-03.
 ITry= 2 IFail=1 DXMaxC= 2.22D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05218165 RMS(Int)=  0.00124416
 Iteration  2 RMS(Cart)=  0.00145856 RMS(Int)=  0.00080987
 New curvilinear step failed, DQL= 6.73D-05 SP=-1.05D-02.
 ITry= 3 IFail=1 DXMaxC= 2.06D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05099479 RMS(Int)=  0.00121544
 Iteration  2 RMS(Cart)=  0.00139735 RMS(Int)=  0.00080940
 New curvilinear step failed, DQL= 6.24D-05 SP=-1.32D-02.
 ITry= 4 IFail=1 DXMaxC= 2.12D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05009925 RMS(Int)=  0.00120831
 Iteration  2 RMS(Cart)=  0.00138824 RMS(Int)=  0.00080849
 New curvilinear step failed, DQL= 5.66D-05 SP=-1.54D-02.
 ITry= 5 IFail=1 DXMaxC= 2.25D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04951201 RMS(Int)=  0.00122125
 Iteration  2 RMS(Cart)=  0.00142718 RMS(Int)=  0.00080712
 New curvilinear step failed, DQL= 5.06D-05 SP=-1.70D-02.
 ITry= 6 IFail=1 DXMaxC= 2.37D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04924535 RMS(Int)=  0.00125216
 Iteration  2 RMS(Cart)=  0.00150636 RMS(Int)=  0.00080528
 New curvilinear step failed, DQL= 4.51D-05 SP=-1.74D-02.
 ITry= 7 IFail=1 DXMaxC= 2.49D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04930538 RMS(Int)=  0.00129869
 Iteration  2 RMS(Cart)=  0.00161691 RMS(Int)=  0.00080297
 New curvilinear step failed, DQL= 4.07D-05 SP=-1.60D-02.
 ITry= 8 IFail=1 DXMaxC= 2.62D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04969096 RMS(Int)=  0.00135862
 Iteration  2 RMS(Cart)=  0.00175133 RMS(Int)=  0.00080018
 New curvilinear step failed, DQL= 3.77D-05 SP=-1.26D-02.
 ITry= 9 IFail=1 DXMaxC= 2.74D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05039412 RMS(Int)=  0.00142993
 Iteration  2 RMS(Cart)=  0.00190353 RMS(Int)=  0.00079689
 New curvilinear step failed, DQL= 3.61D-05 SP=-6.80D-03.
 ITry=10 IFail=1 DXMaxC= 2.86D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01110692 RMS(Int)=  0.01338334 XScale=  5.00482995
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01110731 RMS(Int)=  0.01005248 XScale=  2.50197550
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01110991 RMS(Int)=  0.00673538 XScale=  1.66772485
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01111928 RMS(Int)=  0.00346410 XScale=  1.25059884
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01115629 RMS(Int)=  0.00087569 XScale=  1.00014838
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00062281 RMS(Int)=  0.00077759 XScale=  1.00009424
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00001012 RMS(Int)=  0.00077751 XScale=  1.00030531
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00001012 RMS(Int)=  0.00077746 XScale=  1.00051657
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00001012 RMS(Int)=  0.00077742 XScale=  1.00072795
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00001012 RMS(Int)=  0.00077740 XScale=  1.00093923
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00001013 RMS(Int)=  0.00077740 XScale=  1.00114956
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00000072 RMS(Int)=  0.00077740 XScale=  1.00114717
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000001 RMS(Int)=  0.00077740 XScale=  1.00114690
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00005626 RMS(Int)=  0.00008362 XScale=  5.04638945
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00005625 RMS(Int)=  0.00006341 XScale=  2.52332330
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00005625 RMS(Int)=  0.00004358 XScale=  1.68229892
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00005625 RMS(Int)=  0.00002499 XScale=  1.26177979
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00005627 RMS(Int)=  0.00001409 XScale=  1.00944462
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000133 RMS(Int)=  0.00001408 XScale=  1.00942874
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20995   0.00012   0.00000   0.00000   0.00002  -5.20993
    Y1       -5.52919  -0.00013   0.00000   0.00000   0.00000  -5.52919
    Z1        5.76084   0.00020   0.00000   0.00000   0.00000   5.76084
    X8       -3.00082   0.00052  -0.00001   0.00000  -0.00002  -3.00085
    Y8        7.49961   0.00042   0.00001   0.00000   0.00002   7.49963
    Z8        5.36565  -0.00029   0.00000   0.00000   0.00000   5.36565
   X15       10.88574   0.00005   0.00000   0.00000   0.00001  10.88574
   Y15        0.42125   0.00008  -0.00001   0.00000  -0.00002   0.42123
   Z15        4.21897   0.00006   0.00000   0.00000   0.00000   4.21897
    R1        2.93191  -0.00012   0.00008  -0.00157  -0.00208   2.92983
    R2        2.06899   0.00007  -0.00024   0.00016  -0.00008   2.06891
    R3        2.07310  -0.00017   0.00057  -0.00038   0.00019   2.07329
    R4        2.07117   0.00005  -0.00022   0.00027   0.00005   2.07122
    R5        2.84693  -0.00010   0.00012  -0.00013   0.00054   2.84748
    R6        2.07438  -0.00002   0.00003   0.00032   0.00035   2.07473
    R7        2.07391   0.00020  -0.00020   0.00080   0.00060   2.07451
    R8        2.61976  -0.00037  -0.00075  -0.00101  -0.00019   2.61957
    R9        2.64737   0.00049  -0.00035   0.00149   0.00060   2.64797
   R10        2.66316  -0.00045   0.00144  -0.00229   0.00018   2.66334
   R11        2.03624   0.00010  -0.00101   0.00052  -0.00049   2.03575
   R12        2.58016   0.00017  -0.00022   0.00105   0.00001   2.58017
   R13        1.91806   0.00001   0.00046  -0.00017   0.00029   1.91835
   R14        2.54239   0.00052  -0.00052   0.00113   0.00060   2.54299
   R15        2.03529  -0.00001   0.00000  -0.00001  -0.00001   2.03528
   R16        3.72810   0.00015   0.00265   0.00256   0.00625   3.73435
   R17        2.91627   0.00073   0.00245   0.00145   0.00338   2.91965
   R18        2.07360  -0.00007  -0.00072   0.00006  -0.00066   2.07293
   R19        2.06756   0.00024  -0.00041   0.00052   0.00011   2.06767
   R20        2.07273  -0.00005  -0.00018   0.00065   0.00047   2.07320
   R21        2.84321   0.00029  -0.00018   0.00034   0.00101   2.84421
   R22        2.07822  -0.00006  -0.00072   0.00016  -0.00057   2.07765
   R23        2.07740   0.00002  -0.00106   0.00092  -0.00014   2.07727
   R24        2.61599   0.00002  -0.00112  -0.00035   0.00033   2.61632
   R25        2.65559  -0.00047  -0.00087  -0.00030  -0.00179   2.65381
   R26        2.66749  -0.00097   0.00071  -0.00280  -0.00067   2.66682
   R27        2.03581   0.00002   0.00096  -0.00040   0.00055   2.03636
   R28        2.58031   0.00035  -0.00042   0.00128  -0.00009   2.58022
   R29        1.91811  -0.00001   0.00039  -0.00025   0.00015   1.91826
   R30        2.54182   0.00036   0.00001   0.00052   0.00051   2.54233
   R31        2.03687  -0.00008   0.00028  -0.00016   0.00011   2.03698
   R32        3.74810  -0.00019   0.00211   0.00096   0.00432   3.75242
   R33        2.91726  -0.00023   0.00048  -0.00088  -0.00050   2.91677
   R34        2.07320  -0.00007   0.00019  -0.00022  -0.00002   2.07318
   R35        2.07297  -0.00002  -0.00012  -0.00002  -0.00013   2.07284
   R36        2.06790   0.00005  -0.00024   0.00019  -0.00005   2.06785
   R37        2.84500  -0.00013  -0.00009  -0.00067  -0.00062   2.84438
   R38        2.07817   0.00003  -0.00001   0.00013   0.00011   2.07829
   R39        2.07757   0.00012  -0.00009   0.00032   0.00024   2.07781
   R40        2.62092  -0.00006   0.00027  -0.00074  -0.00015   2.62077
   R41        2.65417  -0.00023  -0.00057  -0.00003  -0.00071   2.65346
   R42        2.65542  -0.00013   0.00078  -0.00132  -0.00031   2.65511
   R43        2.03488   0.00003  -0.00010   0.00008  -0.00002   2.03486
   R44        2.58115   0.00029  -0.00012   0.00091   0.00062   2.58177
   R45        1.91840  -0.00001   0.00041  -0.00021   0.00020   1.91859
   R46        2.54790  -0.00002  -0.00001  -0.00010  -0.00012   2.54778
   R47        2.03855  -0.00003  -0.00002  -0.00005  -0.00007   2.03848
   R48        3.74976  -0.00031  -0.00858  -0.00203  -0.01041   3.73935
   R49        1.84953  -0.00134   0.00264  -0.00309  -0.00045   1.84908
   R50        1.84690  -0.00038  -0.00198   0.00026  -0.00172   1.84518
   R51        3.87802  -0.00186  -0.01675  -0.00707  -0.02382   3.85420
    A1        1.91757  -0.00004  -0.00088   0.00001  -0.00087   1.91670
    A2        1.94398  -0.00001   0.00070   0.00020   0.00090   1.94488
    A3        1.94360  -0.00001   0.00065  -0.00001   0.00064   1.94424
    A4        1.87696   0.00000  -0.00023  -0.00149  -0.00172   1.87524
    A5        1.88565   0.00003  -0.00005   0.00037   0.00032   1.88597
    A6        1.89390   0.00003  -0.00023   0.00088   0.00064   1.89454
    A7        1.95864   0.00028   0.00118   0.00136   0.00424   1.96288
    A8        1.90707  -0.00006   0.00091  -0.00090  -0.00027   1.90680
    A9        1.91328  -0.00003  -0.00089   0.00079  -0.00078   1.91250
   A10        1.91250  -0.00010   0.00168  -0.00116  -0.00001   1.91248
   A11        1.91287  -0.00012  -0.00257   0.00019  -0.00290   1.90997
   A12        1.85668   0.00002  -0.00038  -0.00038  -0.00054   1.85614
   A13        2.28938   0.00001   0.00126   0.00023   0.00378   2.29315
   A14        2.16697  -0.00035  -0.00109  -0.00070  -0.00394   2.16303
   A15        1.82603   0.00034  -0.00051   0.00086   0.00033   1.82637
   A16        1.90889   0.00011   0.00003   0.00100   0.00044   1.90934
   A17        2.23550   0.00015  -0.00058   0.00207   0.00167   2.23717
   A18        2.13858  -0.00026   0.00102  -0.00315  -0.00193   2.13664
   A19        1.91756  -0.00053   0.00126  -0.00232  -0.00084   1.91672
   A20        2.17887   0.00029  -0.00052   0.00108   0.00045   2.17932
   A21        2.18674   0.00024  -0.00078   0.00129   0.00040   2.18714
   A22        1.90341   0.00013  -0.00079   0.00106   0.00095   1.90436
   A23        2.17459  -0.00003   0.00076  -0.00040   0.00000   2.17459
   A24        2.20510  -0.00009  -0.00003  -0.00050  -0.00090   2.20420
   A25        1.86880  -0.00004   0.00014  -0.00058  -0.00084   1.86795
   A26        2.09783  -0.00056  -0.00228  -0.00024   0.00157   2.09940
   A27        2.29501   0.00058  -0.00147   0.00078  -0.00364   2.29137
   A28        1.94695   0.00000   0.00035  -0.00028   0.00008   1.94703
   A29        1.91557   0.00006   0.00021   0.00096   0.00116   1.91673
   A30        1.94635  -0.00008  -0.00020  -0.00032  -0.00051   1.94585
   A31        1.87169   0.00003   0.00374   0.00050   0.00424   1.87593
   A32        1.90163  -0.00004  -0.00338  -0.00016  -0.00353   1.89810
   A33        1.87889   0.00003  -0.00064  -0.00070  -0.00133   1.87756
   A34        1.96669  -0.00046  -0.00392  -0.00140  -0.00304   1.96365
   A35        1.90950   0.00012   0.00008   0.00274   0.00202   1.91152
   A36        1.91118   0.00006   0.00228  -0.00255  -0.00077   1.91041
   A37        1.90882   0.00023   0.00366   0.00067   0.00364   1.91246
   A38        1.90555   0.00022  -0.00036   0.00139   0.00031   1.90586
   A39        1.85898  -0.00017  -0.00161  -0.00081  -0.00212   1.85685
   A40        2.29365  -0.00026   0.00037  -0.00136   0.00193   2.29558
   A41        2.16264   0.00007  -0.00081   0.00089  -0.00260   2.16004
   A42        1.82686   0.00019   0.00016   0.00049   0.00055   1.82741
   A43        1.90902   0.00030  -0.00057   0.00135   0.00021   1.90923
   A44        2.23465  -0.00003  -0.00162   0.00030  -0.00114   2.23351
   A45        2.13951  -0.00028   0.00238  -0.00165   0.00090   2.14042
   A46        1.91498  -0.00041   0.00112  -0.00199  -0.00054   1.91443
   A47        2.18362   0.00004  -0.00129   0.00020  -0.00126   2.18236
   A48        2.18455   0.00037   0.00018   0.00183   0.00183   2.18638
   A49        1.90510   0.00016  -0.00129   0.00124   0.00081   1.90591
   A50        2.17331  -0.00004   0.00001  -0.00055  -0.00097   2.17235
   A51        2.20476  -0.00012   0.00131  -0.00071   0.00017   2.20493
   A52        1.86875  -0.00024   0.00070  -0.00112  -0.00102   1.86773
   A53        2.05710   0.00037   0.00034   0.00416   0.00885   2.06595
   A54        2.33952  -0.00007   0.00112   0.00004  -0.00300   2.33651
   A55        1.94674  -0.00004  -0.00003  -0.00053  -0.00056   1.94618
   A56        1.94663   0.00000   0.00063  -0.00043   0.00020   1.94683
   A57        1.91672  -0.00011  -0.00110   0.00006  -0.00104   1.91568
   A58        1.89879   0.00000   0.00050  -0.00036   0.00015   1.89893
   A59        1.87692   0.00007  -0.00038   0.00067   0.00030   1.87722
   A60        1.87534   0.00008   0.00036   0.00066   0.00102   1.87635
   A61        1.97077  -0.00001   0.00269  -0.00207   0.00101   1.97178
   A62        1.90750   0.00001   0.00064   0.00040   0.00088   1.90838
   A63        1.91112   0.00001  -0.00116   0.00059  -0.00063   1.91049
   A64        1.90611  -0.00001  -0.00075   0.00056  -0.00030   1.90580
   A65        1.90850   0.00000  -0.00117   0.00036  -0.00093   1.90757
   A66        1.85633   0.00000  -0.00043   0.00030  -0.00008   1.85625
   A67        2.29904   0.00034   0.00058  -0.00012   0.00097   2.30001
   A68        2.15456  -0.00037  -0.00063   0.00009  -0.00102   2.15353
   A69        1.82957   0.00002   0.00003   0.00002   0.00005   1.82962
   A70        1.90552   0.00032  -0.00087   0.00145   0.00046   1.90598
   A71        2.24214  -0.00009  -0.00002   0.00012   0.00015   2.24230
   A72        2.13552  -0.00022   0.00090  -0.00156  -0.00061   2.13491
   A73        1.91408  -0.00027   0.00104  -0.00137  -0.00028   1.91380
   A74        2.18379   0.00011   0.00016   0.00037   0.00050   2.18430
   A75        2.18530   0.00016  -0.00121   0.00099  -0.00025   2.18504
   A76        1.90050   0.00033  -0.00110   0.00126   0.00030   1.90080
   A77        2.17183  -0.00015  -0.00089  -0.00015  -0.00110   2.17073
   A78        2.21079  -0.00018   0.00200  -0.00111   0.00082   2.21162
   A79        1.87509  -0.00040   0.00093  -0.00136  -0.00051   1.87457
   A80        2.17224  -0.00016  -0.00096  -0.00206  -0.00224   2.17000
   A81        2.23573   0.00056   0.00011   0.00349   0.00285   2.23858
   A82        1.95953   0.00063   0.00472   0.00201   0.00623   1.96576
   A83        2.16481  -0.00010  -0.00197  -0.00174  -0.00419   2.16062
   A84        2.13468  -0.00047   0.00206   0.00611   0.00769   2.14237
   A85        2.51839   0.00055  -0.01237  -0.00111  -0.00979   2.50860
   A86        1.73479   0.00005   0.00268   0.00177   0.00346   1.73826
   A87        1.58279  -0.00018   0.00358  -0.00398   0.00025   1.58304
   A88        1.70182  -0.00027   0.00749  -0.00379   0.00287   1.70469
   A89        1.54993   0.00021   0.00299   0.00087   0.00256   1.55249
   A90        2.65489  -0.00010  -0.01772   0.00965  -0.00794   2.64695
    D1       -3.13809  -0.00002   0.00406  -0.00258   0.00157  -3.13652
    D2        1.02011  -0.00003   0.00052  -0.00139  -0.00105   1.01906
    D3       -1.00827   0.00000   0.00096  -0.00086   0.00019  -1.00808
    D4        1.06719   0.00002   0.00447  -0.00086   0.00371   1.07090
    D5       -1.05780   0.00000   0.00094   0.00033   0.00109  -1.05671
    D6       -3.08618   0.00004   0.00137   0.00086   0.00233  -3.08385
    D7       -1.04958  -0.00001   0.00384  -0.00211   0.00182  -1.04776
    D8        3.10862  -0.00002   0.00030  -0.00092  -0.00080   3.10781
    D9        1.08024   0.00001   0.00074  -0.00039   0.00043   1.08067
   D10       -0.88865   0.00014  -0.01643   0.08376   0.06684  -0.82181
   D11        2.20290   0.00021  -0.02322   0.09589   0.07240   2.27530
   D12        1.23324   0.00018  -0.01332   0.08272   0.06933   1.30257
   D13       -1.95840   0.00025  -0.02011   0.09484   0.07489  -1.88350
   D14       -3.01869   0.00008  -0.01429   0.08170   0.06702  -2.95168
   D15        0.07285   0.00015  -0.02107   0.09382   0.07258   0.14543
   D16        3.08709   0.00011   0.00151   0.01023   0.01246   3.09955
   D17       -0.03233   0.00009  -0.01538   0.01439  -0.00084  -0.03317
   D18       -0.01171   0.00007   0.00734  -0.00010   0.00781  -0.00390
   D19       -3.13112   0.00004  -0.00955   0.00405  -0.00549  -3.13662
   D20       -3.09391  -0.00002  -0.00540   0.00069  -0.00531  -3.09922
   D21        0.05287  -0.00006   0.00069  -0.00776  -0.00728   0.04559
   D22        0.00876   0.00003  -0.01063   0.01012  -0.00088   0.00788
   D23       -3.12765  -0.00001  -0.00454   0.00167  -0.00285  -3.13050
   D24        0.01064  -0.00015  -0.00151  -0.00996  -0.01206  -0.00142
   D25       -2.93390  -0.00017   0.01134  -0.00992   0.00118  -2.93272
   D26        3.13153  -0.00012   0.01424  -0.01376   0.00038   3.13191
   D27        0.18698  -0.00014   0.02709  -0.01372   0.01362   0.20061
   D28       -0.00242  -0.00013   0.01014  -0.01686  -0.00671  -0.00912
   D29        3.12604  -0.00001   0.00229  -0.00430  -0.00141   3.12463
   D30        3.13396  -0.00008   0.00402  -0.00836  -0.00473   3.12923
   D31       -0.02077   0.00004  -0.00383   0.00420   0.00057  -0.02020
   D32       -0.00494   0.00017  -0.00525   0.01623   0.01134   0.00640
   D33        2.90878   0.00000  -0.02066   0.01600  -0.00303   2.90575
   D34       -3.13311   0.00005   0.00277   0.00340   0.00592  -3.12719
   D35       -0.21939  -0.00012  -0.01264   0.00316  -0.00845  -0.22784
   D36        0.61941  -0.00012   0.00831  -0.02488  -0.01632   0.60309
   D37        2.66498  -0.00007   0.01613  -0.03030  -0.01393   2.65104
   D38       -0.93232  -0.00022  -0.00052  -0.02086  -0.02113  -0.95345
   D39       -2.26965  -0.00001   0.02486  -0.02461  -0.00001  -2.26966
   D40       -0.22409   0.00004   0.03269  -0.03003   0.00238  -0.22170
   D41        2.46180  -0.00011   0.01604  -0.02059  -0.00481   2.45699
   D42       -1.08123   0.00006   0.01924  -0.00278   0.01654  -1.06469
   D43        1.04619   0.00013   0.02135  -0.00093   0.02057   1.06676
   D44        3.07753   0.00003   0.02075  -0.00180   0.01873   3.09626
   D45        3.13003  -0.00002   0.01424  -0.00386   0.01046   3.14049
   D46       -1.02574   0.00005   0.01635  -0.00201   0.01449  -1.01125
   D47        1.00560  -0.00005   0.01575  -0.00287   0.01265   1.01825
   D48        1.04952  -0.00005   0.01503  -0.00341   0.01169   1.06120
   D49       -3.10625   0.00002   0.01714  -0.00156   0.01572  -3.09054
   D50       -1.07491  -0.00008   0.01653  -0.00243   0.01388  -1.06104
   D51        0.16409  -0.00004   0.07142  -0.07486  -0.00363   0.16046
   D52       -2.96606  -0.00002   0.08336  -0.07611   0.00687  -2.95919
   D53       -1.96370  -0.00004   0.07136  -0.07788  -0.00675  -1.97045
   D54        1.18933  -0.00003   0.08329  -0.07913   0.00376   1.19308
   D55        2.29171  -0.00010   0.07142  -0.07807  -0.00642   2.28529
   D56       -0.83844  -0.00008   0.08335  -0.07932   0.00408  -0.83436
   D57       -3.12316  -0.00021   0.00483  -0.00267   0.00159  -3.12157
   D58        0.01570  -0.00007   0.01845  -0.00572   0.01258   0.02828
   D59        0.00862  -0.00022  -0.00535  -0.00159  -0.00746   0.00116
   D60       -3.13571  -0.00008   0.00827  -0.00465   0.00353  -3.13217
   D61        3.12158   0.00018  -0.00201  -0.00270  -0.00404   3.11754
   D62       -0.02865   0.00008  -0.00172   0.00174   0.00025  -0.02840
   D63       -0.01115   0.00020   0.00732  -0.00365   0.00408  -0.00707
   D64        3.12181   0.00010   0.00760   0.00078   0.00837   3.13018
   D65       -0.00314   0.00018   0.00153   0.00632   0.00828   0.00514
   D66        2.96492   0.00044   0.01162   0.02107   0.03297   2.99789
   D67        3.14101   0.00005  -0.01112   0.00917  -0.00200   3.13900
   D68       -0.17412   0.00030  -0.00103   0.02392   0.02269  -0.15143
   D69        0.00965  -0.00009  -0.00668   0.00782   0.00099   0.01064
   D70       -3.13728  -0.00004   0.00343   0.00337   0.00630  -3.13098
   D71       -3.12331   0.00001  -0.00696   0.00339  -0.00329  -3.12660
   D72        0.01295   0.00006   0.00315  -0.00106   0.00202   0.01497
   D73       -0.00399  -0.00005   0.00314  -0.00857  -0.00558  -0.00957
   D74       -2.93159  -0.00043  -0.00916  -0.02733  -0.03756  -2.96916
   D75       -3.14012  -0.00011  -0.00717  -0.00402  -0.01102   3.13205
   D76        0.21546  -0.00049  -0.01948  -0.02278  -0.04300   0.17246
   D77       -0.28184  -0.00019  -0.00382   0.02168   0.01704  -0.26479
   D78       -2.33682  -0.00033  -0.01037   0.02547   0.01433  -2.32249
   D79        1.28049  -0.00022   0.00532   0.01612   0.02127   1.30175
   D80        2.62807   0.00016   0.00955   0.04145   0.05073   2.67880
   D81        0.57308   0.00002   0.00299   0.04523   0.04802   0.62110
   D82       -2.09280   0.00012   0.01869   0.03588   0.05496  -2.03784
   D83       -1.06353   0.00001   0.00017  -0.00085  -0.00072  -1.06425
   D84        3.09438   0.00001  -0.00116  -0.00046  -0.00163   3.09275
   D85        1.06739   0.00000  -0.00034  -0.00138  -0.00168   1.06571
   D86        1.06358  -0.00002   0.00124  -0.00199  -0.00078   1.06281
   D87       -1.06169  -0.00001  -0.00009  -0.00160  -0.00170  -1.06338
   D88       -3.08867  -0.00003   0.00073  -0.00252  -0.00174  -3.09041
   D89        3.14059   0.00001   0.00137  -0.00139  -0.00006   3.14054
   D90        1.01532   0.00001   0.00004  -0.00100  -0.00098   1.01435
   D91       -1.01166   0.00000   0.00086  -0.00192  -0.00102  -1.01269
   D92       -0.05073   0.00005   0.01005  -0.00351   0.00663  -0.04410
   D93        3.09795   0.00012   0.00795  -0.00136   0.00673   3.10469
   D94        2.07533   0.00005   0.01216  -0.00399   0.00821   2.08354
   D95       -1.05918   0.00013   0.01005  -0.00184   0.00831  -1.05086
   D96       -2.18313   0.00004   0.01056  -0.00311   0.00742  -2.17570
   D97        0.96556   0.00012   0.00846  -0.00096   0.00753   0.97308
   D98       -3.13249   0.00005  -0.00167   0.00177   0.00028  -3.13220
   D99        0.00759  -0.00003   0.00279  -0.00001   0.00281   0.01041
   D100       0.00299  -0.00002   0.00016  -0.00008   0.00019   0.00318
   D101      -3.14012  -0.00010   0.00462  -0.00187   0.00272  -3.13739
   D102       3.13081   0.00006   0.00415  -0.00152   0.00251   3.13332
   D103      -0.01668   0.00000  -0.00043  -0.00141  -0.00187  -0.01855
   D104      -0.00531   0.00011   0.00255   0.00014   0.00259  -0.00272
   D105       3.13039   0.00005  -0.00204   0.00025  -0.00180   3.12859
   D106       0.00036  -0.00008  -0.00281   0.00000  -0.00290  -0.00254
   D107      -3.12560  -0.00017  -0.00662  -0.00406  -0.01084  -3.13644
   D108      -3.13983  -0.00001  -0.00694   0.00165  -0.00525   3.13811
   D109       0.01739  -0.00009  -0.01075  -0.00241  -0.01319   0.00420
   D110       0.00575  -0.00017  -0.00442  -0.00014  -0.00451   0.00124
   D111       3.13642  -0.00003  -0.00246  -0.00032  -0.00269   3.13373
   D112      -3.12995  -0.00011   0.00016  -0.00024  -0.00012  -3.13007
   D113       0.00072   0.00003   0.00212  -0.00043   0.00170   0.00242
   D114      -0.00372   0.00015   0.00440   0.00008   0.00450   0.00078
   D115       3.12149   0.00023   0.00837   0.00427   0.01280   3.13429
   D116      -3.13409   0.00001   0.00240   0.00026   0.00264  -3.13144
   D117      -0.00887   0.00009   0.00637   0.00445   0.01093   0.00206
   D118      -1.56192  -0.00005   0.02134   0.00517   0.02500  -1.53692
   D119       1.02863   0.00046   0.01255   0.00282   0.01718   1.04581
   D120       2.80491   0.00035   0.02140   0.00241   0.02410   2.82901
   D121       1.59863  -0.00014   0.01671   0.00031   0.01540   1.61402
   D122      -2.09401   0.00037   0.00793  -0.00204   0.00757  -2.08644
   D123      -0.31773   0.00026   0.01677  -0.00245   0.01449  -0.30324
   D124      -0.39827   0.00008  -0.03993   0.00538  -0.03288  -0.43114
   D125      -2.91663  -0.00047  -0.02812   0.00642  -0.02307  -2.93970
   D126       1.55343  -0.00025  -0.03914   0.00871  -0.03063   1.52280
   D127       2.99604  -0.00030  -0.06419  -0.02775  -0.09033   2.90571
   D128       0.47768  -0.00085  -0.05238  -0.02671  -0.08053   0.39715
   D129      -1.33544  -0.00064  -0.06340  -0.02442  -0.08809  -1.42354
         Item               Value     Threshold  Converged?
 Maximum Force            0.001860     0.000450     NO 
 RMS     Force            0.000258     0.000300     YES
 Maximum Displacement     0.237885     0.001800     NO 
 RMS     Displacement     0.055562     0.001200     NO 
 Predicted change in Energy=-1.857863D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756975   -2.925921    3.048505
      2          6           0       -2.305802   -3.837442    1.878328
      3          6           0       -1.258363   -3.186660    1.012384
      4          6           0       -1.187879   -1.919252    0.455335
      5          7           0       -0.057609   -3.804960    0.639048
      6          6           0        0.698591   -2.940079   -0.098763
      7          7           0        0.033244   -1.778235   -0.234100
      8          6           0       -1.587979    3.968635    2.839381
      9          6           0       -0.600235    4.668499    1.879370
     10          6           0        0.018286    3.714608    0.893049
     11          6           0       -0.262140    2.391780    0.595868
     12          7           0        1.096357    4.046999    0.056728
     13          6           0        1.445088    2.963184   -0.696951
     14          7           0        0.629702    1.935653   -0.398171
     15          6           0        5.760486    0.222905    2.232582
     16          6           0        5.985576   -0.291716    0.794928
     17          6           0        4.718618   -0.342102   -0.016152
     18          6           0        3.401138   -0.056259    0.309269
     19          7           0        4.678842   -0.735098   -1.363600
     20          6           0        3.391312   -0.688047   -1.818129
     21          7           0        2.588901   -0.276752   -0.815784
     22          1           0       -3.512056   -3.441449    3.650764
     23          1           0       -3.208173   -1.995762    2.681164
     24          1           0       -1.916154   -2.670610    3.703597
     25          1           0       -3.178697   -4.099109    1.265979
     26          1           0       -1.914164   -4.782020    2.277726
     27          1           0       -1.913437   -1.125075    0.513350
     28          1           0        0.205407   -4.755212    0.880635
     29          1           0        1.674288   -3.165849   -0.495026
     30          1           0       -2.423777    3.511950    2.295157
     31          1           0       -2.009509    4.699769    3.535767
     32          1           0       -1.089105    3.193659    3.434479
     33          1           0       -1.120582    5.471789    1.338314
     34          1           0        0.196177    5.152493    2.462303
     35          1           0       -1.030594    1.765779    1.018733
     36          1           0        1.544313    4.957054    0.017213
     37          1           0        2.250278    2.952055   -1.413517
     38          1           0        5.362420    1.245215    2.236149
     39          1           0        5.073576   -0.425871    2.789746
     40          1           0        6.711545    0.237112    2.773592
     41          1           0        6.430562   -1.296722    0.833281
     42          1           0        6.717526    0.351762    0.285859
     43          1           0        3.001927    0.283253    1.249939
     44          1           0        5.485693   -1.003912   -1.918142
     45          1           0        3.091152   -0.935967   -2.824146
     46          8           0       -1.127201    0.273413   -1.848944
     47          1           0       -1.691247   -0.460107   -2.167126
     48          1           0       -1.409416    1.141735   -2.195042
     49         29           0        0.630162    0.002051   -0.850031
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.550400   0.000000
     3  C    2.541576   1.506819   0.000000
     4  C    3.193740   2.637065   1.386215   0.000000
     5  N    3.723543   2.567342   1.401244   2.206163   0.000000
     6  C    4.674017   3.706822   2.263873   2.215374   1.365365
     7  N    4.458475   3.764813   2.281585   1.409378   2.208677
     8  C    6.996084   7.897704   7.392213   6.364823   8.222669
     9  C    7.980828   8.675251   7.930215   6.765476   8.580929
    10  C    7.512968   7.962765   7.019372   5.778132   7.524240
    11  C    6.365341   6.680154   5.681983   4.411546   6.200265
    12  N    8.510025   8.778230   7.667060   6.400999   7.957638
    13  C    8.146615   8.182283   6.931887   5.665551   7.060508
    14  N    6.854491   6.865002   5.638488   4.346535   5.873913
    15  C    9.117454   9.037528   7.897991   7.485133   7.253501
    16  C    9.404777   9.082559   7.804014   7.363603   6.991943
    17  C    8.482496   8.071489   6.698784   6.131591   5.935741
    18  C    7.325348   7.023421   5.657272   4.954912   5.111207
    19  N    8.919515   8.301801   6.848786   6.255331   5.989042
    20  C    8.154363   7.485960   5.989520   5.258659   5.258129
    21  N    7.108391   6.625321   5.158605   4.310177   4.644223
    22  H    1.094821   2.180227   3.479238   4.234341   4.597367
    23  H    1.097139   2.202408   2.829280   3.006951   4.167672
    24  H    1.096042   2.201120   2.818089   3.412642   3.759309
    25  H    2.175227   1.097900   2.141157   3.061417   3.196992
    26  H    2.179343   1.097783   2.139238   3.470452   2.662088
    27  H    3.222051   3.061707   2.219975   1.077274   3.262159
    28  H    4.101423   2.853745   2.149496   3.188227   1.015146
    29  H    5.678931   4.682410   3.297447   3.263309   2.166576
    30  H    6.490358   7.362148   6.919182   5.866034   7.866297
    31  H    7.677713   8.701659   8.314292   7.346808   9.194092
    32  H    6.354528   7.303310   6.826687   5.918354   7.606516
    33  H    8.724911   9.399901   8.665677   7.443902   9.363598
    34  H    8.621225   9.349859   8.588331   7.480182   9.144651
    35  H    5.395592   5.810434   4.957678   3.731167   5.667803
    36  H    9.477927   9.779074   8.669800   7.412180   8.928926
    37  H    8.918117   8.814271   7.475251   6.248453   7.429442
    38  H    9.164217   9.206686   8.060638   7.489431   7.578371
    39  H    8.224034   8.180753   7.132631   6.847298   6.509440
    40  H    9.986652   9.935594   8.851186   8.510294   8.167990
    41  H    9.590221   9.158135   7.919818   7.653171   6.958832
    42  H   10.399115  10.075010   8.755745   8.226886   7.956478
    43  H    6.833636   6.748851   5.499709   4.799677   5.142707
    44  H    9.813423   9.118634   7.670376   7.141975   6.716643
    45  H    8.523411   7.723919   6.221162   5.480142   5.489948
    46  O    6.072636   5.672811   4.491827   3.181378   4.895637
    47  H    5.866755   5.305635   4.210791   3.042990   4.661698
    48  H    6.771744   6.495233   5.389378   4.055024   5.859116
    49  Cu   5.936691   5.550274   4.147649   2.949688   4.145325
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.345691   0.000000
     8  C    7.848021   6.715740   0.000000
     9  C    7.968087   6.813841   1.545014   0.000000
    10  C    6.762497   5.607318   2.536302   1.505093   0.000000
    11  C    5.462072   4.262056   3.045927   2.635362   1.384497
    12  N    7.000119   5.928587   3.867165   2.566459   1.404334
    13  C    5.980268   4.968761   4.766138   3.705250   2.264620
    14  N    4.885402   3.765056   4.419600   3.764091   2.281613
    15  C    6.407996   6.549075   8.270347   7.768323   6.852679
    16  C    5.980361   6.220843   8.926876   8.315808   7.188102
    17  C    4.787163   4.905376   8.155348   7.549128   6.275083
    18  C    3.973244   3.821408   6.891482   6.387452   5.099404
    19  N    4.722727   4.893413   8.891750   8.220972   6.827382
    20  C    3.908787   3.869662   8.256539   7.635217   6.173425
    21  N    3.343756   3.020628   6.987838   6.472244   5.045704
    22  H    5.660378   5.516122   7.698685   8.797033   8.442598
    23  H    4.886976   4.364959   6.182564   7.201152   6.798215
    24  H    4.622494   4.483519   6.703293   7.676064   7.239631
    25  H    4.270741   4.237128   8.372244   9.159457   8.450677
    26  H    3.983333   4.373145   8.774727   9.549733   8.822947
    27  H    3.239076   2.185147   5.609119   6.095572   5.224773
    28  H    2.120651   3.183499   9.119124   9.510670   8.471896
    29  H    1.077024   2.164851   8.524173   8.496365   7.211781
    30  H    7.557031   6.357685   1.096949   2.199042   2.823234
    31  H    8.883181   7.768479   1.094165   2.175013   3.473680
    32  H    7.300849   6.279957   1.097090   2.198297   2.820739
    33  H    8.725486   7.507772   2.175117   1.099444   2.140786
    34  H    8.503011   7.438557   2.174149   1.099243   2.135817
    35  H    5.136533   3.906581   2.911703   3.058053   2.216728
    36  H    7.943135   6.907286   4.330457   2.854817   2.153954
    37  H    6.233262   5.355549   5.818315   4.681315   3.299018
    38  H    6.687287   6.606322   7.489256   6.884724   6.038344
    39  H    5.814226   6.031375   7.980631   7.679422   6.804189
    40  H    7.382450   7.596547   9.100038   8.596450   7.773618
    41  H    6.035298   6.503602   9.800277   9.279562   8.138445
    42  H    6.871079   7.034690   9.411889   8.644253   7.520454
    43  H    4.185000   3.907068   6.097181   5.709829   4.561106
    44  H    5.474964   5.758887   9.868997   9.145265   7.749824
    45  H    4.143492   4.094943   8.833172   8.195086   6.699843
    46  O    4.089399   2.857204   5.987267   5.787468   4.546700
    47  H    4.017426   2.906531   6.685023   6.623219   5.451186
    48  H    5.049682   3.801682   5.776561   5.449189   4.265479
    49  Cu   3.037305   1.976133   5.853691   5.544297   4.146782
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208153   0.000000
    13  C    2.216419   1.365394   0.000000
    14  N    1.411222   2.209634   1.345342   0.000000
    15  C    6.607184   6.411875   5.891855   6.014924   0.000000
    16  C    6.802554   6.578286   5.782397   5.921997   1.543486
    17  C    5.714599   5.691248   4.701532   4.696099   2.541954
    18  C    4.415273   4.713016   3.735726   3.485548   3.056729
    19  N    6.166863   6.141660   4.957709   4.945757   3.875597
    20  C    5.353544   5.585927   4.286761   4.065290   4.780281
    21  N    4.152380   4.656585   3.437966   2.984560   4.427318
    22  H    7.343085   9.499022   9.192128   7.903243  10.070688
    23  H    5.681381   7.869664   7.593132   6.298223   9.249895
    24  H    6.166160   8.215909   7.899519   6.672596   8.334694
    25  H    7.147515   9.278871   8.666514   7.327458   9.976127
    26  H    7.551241   9.588934   8.951060   7.665430   9.162509
    27  H    3.886110   6.001476   5.427558   4.082460   7.978841
    28  H    7.167927   8.885468   7.974912   6.825178   7.580786
    29  H    5.985570   7.256971   6.136641   5.208250   5.968293
    30  H    2.969013   4.205733   4.921582   4.366058   8.820652
    31  H    4.125908   4.709164   5.732877   5.484673   9.061646
    32  H    3.063428   4.112619   4.852213   4.384755   7.562197
    33  H    3.282470   2.930411   4.125296   4.310815   8.700552
    34  H    3.363803   2.796289   4.041502   4.326466   7.437415
    35  H    1.077596   3.263946   3.241350   2.189305   7.069134
    36  H    3.190415   1.015098   2.120234   3.184010   6.715366
    37  H    3.265545   2.166115   1.077924   2.165702   5.750119
    38  H    5.969993   5.549700   5.186520   5.460309   1.097081
    39  H    6.420446   6.579835   6.067016   5.957149   1.096898
    40  H    7.616913   7.309372   6.871077   7.066395   1.094260
    41  H    7.645501   7.590266   6.733748   6.753866   2.171707
    42  H    7.278291   6.730885   5.965236   6.327575   2.173077
    43  H    3.940537   4.384147   3.660077   3.327784   2.928972
    44  H    7.133622   6.976968   5.792724   5.876394   4.336947
    45  H    5.832235   6.091682   4.736862   4.493361   5.834281
    46  O    3.348568   4.776583   3.895975   2.820370   8.006350
    47  H    4.220159   5.747197   4.870003   3.775669   8.680568
    48  H    3.266195   4.448587   3.702721   2.831440   8.476768
    49  Cu   2.932171   4.171469   3.075035   1.985697   5.989282
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505182   0.000000
    18  C    2.640195   1.386853   0.000000
    19  N    2.561911   1.404153   2.211751   0.000000
    20  C    3.703425   2.264629   2.219251   1.366215   0.000000
    21  N    3.759258   2.275825   1.405023   2.208628   1.348230
    22  H   10.405846   9.528705   8.391504   9.977926   9.227487
    23  H    9.538694   8.534877   7.284953   8.952899   8.093637
    24  H    8.749676   7.954790   6.828608   8.539126   7.911335
    25  H    9.934889   8.838922   7.781654   8.942716   8.019482
    26  H    9.206922   8.304731   7.379707   8.550121   7.853963
    27  H    7.947841   6.699073   5.424824   6.865361   5.810952
    28  H    7.303458   6.375645   5.711332   6.419465   5.828821
    29  H    5.339647   4.179811   3.646704   3.961101   3.292154
    30  H    9.350710   8.438583   7.113754   9.048267   8.268880
    31  H    9.815728   9.127119   7.893364   9.913407   9.319960
    32  H    8.316621   7.624835   6.363268   8.469115   7.920333
    33  H    9.165738   8.350579   7.215553   8.913985   8.262198
    34  H    8.120141   7.535635   6.483705   8.330400   7.914727
    35  H    7.315054   6.210281   4.843904   6.672897   5.798474
    36  H    6.919483   6.177247   5.354101   6.643231   6.216676
    37  H    5.417724   4.347046   3.652728   4.415373   3.836146
    38  H    2.197180   2.829650   3.041929   4.164987   4.905094
    39  H    2.197507   2.829501   3.014371   4.183506   4.912359
    40  H    2.172970   3.477055   4.137360   4.710990   5.741408
    41  H    1.099782   2.136256   3.315230   2.865350   4.078910
    42  H    1.099530   2.137356   3.341476   2.838699   4.070831
    43  H    3.072423   2.222855   1.076800   3.267977   3.241618
    44  H    2.849185   2.154986   3.194492   1.015276   2.120426
    45  H    4.678723   3.299417   3.269291   2.166634   1.078717
    46  O    7.609272   6.157238   5.027167   5.912934   4.619774
    47  H    8.230172   6.762173   5.676971   6.426454   5.099624
    48  H    8.104357   6.670992   5.554114   6.425005   5.151423
    49  Cu   5.610049   4.186797   3.004277   4.147162   3.006227
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.196770   0.000000
    23  H    6.984963   1.767054   0.000000
    24  H    6.815489   1.773100   1.780478   0.000000
    25  H    7.225603   2.496166   2.535287   3.094608   0.000000
    26  H    7.081303   2.497123   3.098460   2.547777   1.757567
    27  H    4.770461   4.214799   2.670927   3.544906   3.318465
    28  H    5.349345   4.818622   4.744364   4.100695   3.468590
    29  H    3.047341   6.645426   5.941019   5.546618   5.246291
    30  H    7.011360   7.167411   5.576664   6.361245   7.717340
    31  H    8.052772   8.279511   6.855456   7.372881   9.161833
    32  H    6.605771   7.066974   5.655795   5.928413   7.890072
    33  H    7.172596   9.513799   7.869282   8.516229   9.789951
    34  H    6.778472   9.435002   7.920546   8.197786   9.920338
    35  H    4.542921   6.340383   4.653463   5.260632   6.250790
    36  H    5.401645  10.454874   8.833142   9.151257  10.289816
    37  H    3.301082   9.986407   8.428641   8.669393   9.293674
    38  H    4.395804  10.135200   9.173714   8.394327  10.121941
    39  H    4.381289   9.140468   8.429930   7.397994   9.160489
    40  H    5.490343  10.900608  10.168336   9.151882  10.903787
    41  H    4.303268  10.554322   9.839133   8.932746  10.018905
    42  H    4.319050  11.417328  10.477016   9.765045  10.895233
    43  H    2.179773   7.878410   6.768136   6.239653   7.576639
    44  H    3.183608  10.858812   9.885378   9.442944   9.736043
    45  H    2.172634   9.581454   8.432858   8.407944   8.126844
    46  O    3.896089   7.052271   5.477361   6.334069   5.747202
    47  H    4.492150   6.786132   5.307091   6.277124   5.219296
    48  H    4.461053   7.720111   6.070980   7.041640   6.524988
    49  Cu   1.978778   7.019460   5.585106   5.861943   5.983679
                   26         27         28         29         30
    26  H    0.000000
    27  H    4.060329   0.000000
    28  H    2.538732   4.219277   0.000000
    29  H    4.814265   4.248924   2.564396   0.000000
    30  H    8.309631   4.993724   8.789736   8.316987   0.000000
    31  H    9.565359   6.563005  10.067385   9.575260   1.766817
    32  H    8.101250   5.278634   8.448812   7.969987   1.783455
    33  H   10.327288   6.695356  10.322755   9.261816   2.540636
    34  H   10.157862   6.903387  10.033164   8.951281   3.095719
    35  H    6.726026   3.064614   6.638530   5.824844   2.572807
    36  H   10.579251   7.013877   9.842066   8.140076   4.798238
    37  H    9.528052   6.137779   8.297385   6.213223   5.992873
    38  H    9.448702   7.843750   8.027286   6.365464   8.109651
    39  H    8.250256   7.381682   6.788739   5.463733   8.483004
    40  H    9.992018   9.019676   8.416437   6.902026   9.716356
    41  H    9.157958   8.351895   7.121514   5.280169  10.181342
    42  H   10.238620   8.759356   8.297147   6.198195   9.878638
    43  H    7.133113   5.165923   5.774343   4.087033   6.399628
    44  H    9.307916   7.789350   7.055979   4.607173  10.035169
    45  H    8.116305   6.018352   6.053062   3.522028   8.741034
    46  O    6.573137   2.855586   5.874821   4.637883   5.416900
    47  H    6.203655   2.770651   5.597684   4.630743   6.018788
    48  H    7.439845   3.567612   6.844080   5.563683   5.177715
    49  Cu   6.256501   3.098245   5.080077   3.354374   5.615883
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767985   0.000000
    33  H    2.492991   3.095929   0.000000
    34  H    2.494461   2.536554   1.760442   0.000000
    35  H    3.987736   2.806794   3.720852   3.880554   0.000000
    36  H    5.007601   4.660703   3.018597   2.798952   4.221069
    37  H    6.759860   5.891767   5.028353   4.907467   4.252906
    38  H    8.244289   6.845042   7.790979   6.481361   6.528684
    39  H    8.774898   7.176024   8.675059   7.417168   6.723147
    40  H    9.826139   8.368278   9.529118   8.167490   8.084371
    41  H   10.700287   9.136473  10.153206   9.116668   8.067351
    42  H   10.277559   8.884462   9.421161   8.385220   7.910114
    43  H    7.060108   5.475329   6.627504   5.749049   4.302623
    44  H   10.883711   9.460345   9.807247   9.223264   7.665404
    45  H    9.910942   8.584797   8.724914   8.567191   6.249475
    46  O    7.026109   6.036873   6.097685   6.644065   3.234201
    47  H    7.697312   6.714950   6.913839   7.516333   3.942173
    48  H    6.772140   6.000374   5.596195   6.352556   3.295646
    49  Cu   6.947779   5.612420   6.145892   6.138969   3.059595
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562303   0.000000
    38  H    5.768828   5.091051   0.000000
    39  H    7.008460   6.086774   1.783935   0.000000
    40  H    7.521686   6.693706   1.767838   1.767129   0.000000
    41  H    7.978165   6.369850   3.093608   2.535261   2.489257
    42  H    6.931307   5.441113   2.537361   3.094630   2.490381
    43  H    5.048631   3.844669   2.733113   2.676862   4.010599
    44  H    7.403593   5.135390   4.725665   4.761112   5.005519
    45  H    6.722628   4.220623   5.960101   5.975449   6.768902
    46  O    5.705787   4.332675   7.729655   7.775351   9.100279
    47  H    6.677261   5.267484   8.488296   8.386572   9.772600
    48  H    5.308035   4.157090   8.093449   8.326745   9.563245
    49  Cu   5.112712   3.412449   5.784827   5.759776   7.083015
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760545   0.000000
    43  H    3.798086   3.839247   0.000000
    44  H    2.923841   2.865813   4.226420   0.000000
    45  H    4.965741   4.947825   4.253543   2.561111   0.000000
    46  O    8.171869   8.130391   5.162642   6.735482   4.495344
    47  H    8.698629   8.796802   5.852760   7.201818   4.850717
    48  H    8.751118   8.533821   5.662582   7.226548   4.996772
    49  Cu   6.177782   6.202301   3.180286   5.072377   3.291425
                   46         47         48         49
    46  O    0.000000
    47  H    0.978489   0.000000
    48  H    0.976428   1.626686   0.000000
    49  Cu   2.039556   2.708740   2.695888   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.117707    0.409211    2.016309
      2          6           0       -5.178023   -0.775001    1.017438
      3          6           0       -3.843807   -1.055606    0.375852
      4          6           0       -2.912373   -0.211664   -0.208772
      5          7           0       -3.261850   -2.328354    0.305665
      6          6           0       -2.033850   -2.243963   -0.285195
      7          7           0       -1.791621   -0.962478   -0.616867
      8          6           0        0.142933    5.014009    1.758057
      9          6           0        1.475978    4.791342    1.009407
     10          6           0        1.490354    3.504724    0.228568
     11          6           0        0.486718    2.596652   -0.062895
     12          7           0        2.643392    2.963629   -0.362934
     13          6           0        2.336447    1.780207   -0.970879
     14          7           0        1.024139    1.529210   -0.813424
     15          6           0        3.486797   -2.453857    2.961468
     16          6           0        3.542015   -3.239473    1.634024
     17          6           0        2.659378   -2.651261    0.566069
     18          6           0        1.786002   -1.574037    0.578863
     19          7           0        2.575808   -3.166221   -0.737571
     20          6           0        1.687407   -2.427974   -1.467144
     21          7           0        1.188896   -1.448104   -0.686718
     22          1           0       -6.105541    0.571678    2.459504
     23          1           0       -4.824251    1.340751    1.516477
     24          1           0       -4.409178    0.211306    2.828792
     25          1           0       -5.921206   -0.555152    0.239793
     26          1           0       -5.530663   -1.676045    1.535987
     27          1           0       -2.975293    0.854628   -0.348702
     28          1           0       -3.693578   -3.183228    0.642298
     29          1           0       -1.373546   -3.079636   -0.445289
     30          1           0       -0.704418    5.071872    1.063833
     31          1           0        0.180639    5.957949    2.310102
     32          1           0       -0.049278    4.213551    2.483266
     33          1           0        1.661818    5.636181    0.330814
     34          1           0        2.304852    4.785278    1.731396
     35          1           0       -0.554996    2.650332    0.207593
     36          1           0        3.563794    3.391314   -0.343709
     37          1           0        3.047680    1.158825   -1.490449
     38          1           0        3.825395   -1.418581    2.830538
     39          1           0        2.473699   -2.443959    3.381851
     40          1           0        4.144273   -2.925519    3.698126
     41          1           0        3.244106   -4.282489    1.815380
     42          1           0        4.579257   -3.272435    1.270693
     43          1           0        1.559192   -0.905073    1.391601
     44          1           0        3.102857   -3.960414   -1.087233
     45          1           0        1.447045   -2.613146   -2.502310
     46          8           0       -1.154680    1.052607   -2.539717
     47          1           0       -2.001178    0.770149   -2.941089
     48          1           0       -0.774111    1.837388   -2.978689
     49         29           0       -0.126927   -0.050000   -1.165756
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1934306      0.1746221      0.1183862
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2224.1261389914 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13220 LenP2D=   51941.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.52D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999987   -0.001295    0.002447    0.004335 Ang=  -0.59 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.58976253     A.U. after   16 cycles
            NFock= 16  Conv=0.86D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13220 LenP2D=   51941.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000056429    0.000177432   -0.000109435
      3        6          -0.000019255    0.000929149    0.000539470
      4        6          -0.000313035   -0.000546071   -0.000820047
      5        7           0.000440444   -0.000683823   -0.000128733
      6        6          -0.000351682   -0.000470955   -0.000610021
      7        7           0.000794665    0.000078235    0.000811145
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000318605   -0.000519838    0.000086592
     10        6           0.000578897    0.000104715    0.000408107
     11        6          -0.000756718    0.000421394   -0.001313857
     12        7           0.000216953    0.000311742    0.000155259
     13        6          -0.000153400    0.000043642   -0.001095173
     14        7           0.000841455   -0.000344057    0.001394030
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000103409   -0.000015680   -0.000086769
     17        6          -0.000332722    0.000221672    0.000415758
     18        6           0.000203259   -0.000356098   -0.000164631
     19        7           0.000226966   -0.000112747   -0.000354166
     20        6           0.000359487    0.000051696    0.000343307
     21        7           0.000013355   -0.000327890   -0.000440987
     22        1          -0.000055544   -0.000021825    0.000037079
     23        1           0.000070269   -0.000140721    0.000038122
     24        1           0.000036981   -0.000032830    0.000004214
     25        1           0.000044817   -0.000187555   -0.000134625
     26        1           0.000049721   -0.000022168    0.000180189
     27        1          -0.000012405    0.000279596    0.000202315
     28        1           0.000015373    0.000165872    0.000023983
     29        1          -0.000023566   -0.000059260   -0.000131139
     30        1          -0.000303573    0.000283728   -0.000064825
     31        1          -0.000262943    0.000125521   -0.000091749
     32        1           0.000147112    0.000126496   -0.000231277
     33        1          -0.000112056   -0.000055621   -0.000116688
     34        1           0.000020710    0.000020899    0.000154566
     35        1           0.000527895   -0.000248000    0.000225095
     36        1           0.000001160   -0.000100811   -0.000000074
     37        1          -0.000045513   -0.000127153    0.000082601
     38        1          -0.000012679   -0.000080819    0.000029900
     39        1          -0.000033967    0.000013170    0.000013560
     40        1           0.000030037    0.000000968    0.000059359
     41        1           0.000045714    0.000021938   -0.000029144
     42        1           0.000060998    0.000077873    0.000019725
     43        1          -0.000039059   -0.000087557    0.000094356
     44        1          -0.000073165   -0.000031054    0.000119652
     45        1          -0.000113613   -0.000049678    0.000039415
     46        8          -0.000429797   -0.002650795   -0.000490420
     47        1           0.000822657    0.001015233    0.000145563
     48        1          -0.000109825    0.000493614    0.000556833
     49       29          -0.002012800    0.002284381    0.000512914
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002650795 RMS     0.000482885

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001282617 RMS     0.000213193
 Search for a local minimum.
 Step number  17 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   15   16   17
 DE= -2.94D-04 DEPred=-1.86D-04 R= 1.58D+00
 TightC=F SS=  1.41D+00  RLast= 2.79D-01 DXNew= 4.0447D+00 8.3680D-01
 Trust test= 1.58D+00 RLast= 2.79D-01 DXMaxT set to 2.41D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00038   0.00230   0.00230   0.00239   0.00276
     Eigenvalues ---    0.00698   0.00765   0.00924   0.01371   0.01432
     Eigenvalues ---    0.01501   0.01599   0.01748   0.01832   0.01844
     Eigenvalues ---    0.01853   0.01875   0.01902   0.01931   0.01972
     Eigenvalues ---    0.02046   0.02113   0.02157   0.02202   0.02263
     Eigenvalues ---    0.02290   0.02319   0.02904   0.03179   0.03911
     Eigenvalues ---    0.03935   0.04041   0.04351   0.04603   0.04824
     Eigenvalues ---    0.05299   0.05318   0.05327   0.05338   0.05357
     Eigenvalues ---    0.05421   0.05565   0.05577   0.05644   0.06585
     Eigenvalues ---    0.08467   0.09376   0.09401   0.09469   0.09539
     Eigenvalues ---    0.10896   0.12097   0.12831   0.12926   0.13214
     Eigenvalues ---    0.13580   0.13942   0.14768   0.15752   0.15776
     Eigenvalues ---    0.15991   0.15998   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16002
     Eigenvalues ---    0.16006   0.16010   0.16021   0.16027   0.16052
     Eigenvalues ---    0.16082   0.16155   0.16567   0.22142   0.22511
     Eigenvalues ---    0.22570   0.22780   0.23042   0.23367   0.23503
     Eigenvalues ---    0.23686   0.24046   0.24811   0.24896   0.24978
     Eigenvalues ---    0.27162   0.27696   0.28054   0.30277   0.31793
     Eigenvalues ---    0.31925   0.32102   0.33690   0.33712   0.33765
     Eigenvalues ---    0.33820   0.33909   0.33924   0.34022   0.34025
     Eigenvalues ---    0.34091   0.34091   0.34152   0.34198   0.34226
     Eigenvalues ---    0.34274   0.34482   0.36145   0.36205   0.36311
     Eigenvalues ---    0.36346   0.36371   0.36414   0.39120   0.39488
     Eigenvalues ---    0.40345   0.42796   0.42887   0.43083   0.45417
     Eigenvalues ---    0.45434   0.45500   0.45541   0.45621   0.46982
     Eigenvalues ---    0.47762   0.49592   0.49682   0.49891   0.53592
     Eigenvalues ---    0.54484   0.54645   0.607061000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16   15   14   13
 RFO step:  Lambda=-5.33996975D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.25252    1.44135   -1.69927   -0.48707    0.49247
 Iteration  1 RMS(Cart)=  0.10213022 RMS(Int)=  0.01111657
 Iteration  2 RMS(Cart)=  0.03701921 RMS(Int)=  0.00078303
 Iteration  3 RMS(Cart)=  0.00120397 RMS(Int)=  0.00032280
 New curvilinear step failed, DQL= 9.18D-06 SP=-3.05D-01.
 ITry= 1 IFail=1 DXMaxC= 6.22D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10146137 RMS(Int)=  0.00889979
 Iteration  2 RMS(Cart)=  0.02941552 RMS(Int)=  0.00053048
 Iteration  3 RMS(Cart)=  0.00076935 RMS(Int)=  0.00029189
 New curvilinear step failed, DQL= 4.19D-06 SP=-2.80D-01.
 ITry= 2 IFail=1 DXMaxC= 5.85D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10024466 RMS(Int)=  0.00703519
 Iteration  2 RMS(Cart)=  0.02119712 RMS(Int)=  0.00034751
 Iteration  3 RMS(Cart)=  0.00041687 RMS(Int)=  0.00026552
 New curvilinear step failed, DQL= 1.50D-06 SP=-2.38D-01.
 ITry= 3 IFail=1 DXMaxC= 5.48D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09910332 RMS(Int)=  0.00551812
 Iteration  2 RMS(Cart)=  0.01331974 RMS(Int)=  0.00025716
 Iteration  3 RMS(Cart)=  0.00017760 RMS(Int)=  0.00024402
 New curvilinear step failed, DQL= 1.41D-05 SP=-4.72D-03.
 ITry= 4 IFail=1 DXMaxC= 5.11D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09711293 RMS(Int)=  0.00457598
 Iteration  2 RMS(Cart)=  0.00812613 RMS(Int)=  0.00022831
 Iteration  3 RMS(Cart)=  0.00005430 RMS(Int)=  0.00022755
 New curvilinear step failed, DQL= 5.73D-05 SP=-1.68D-04.
 ITry= 5 IFail=1 DXMaxC= 4.74D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09243719 RMS(Int)=  0.00401160
 Iteration  2 RMS(Cart)=  0.00638976 RMS(Int)=  0.00021617
 Iteration  3 RMS(Cart)=  0.00001630 RMS(Int)=  0.00021611
 New curvilinear step failed, DQL= 8.39D-05 SP=-2.84D-05.
 ITry= 6 IFail=1 DXMaxC= 4.37D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08510948 RMS(Int)=  0.00343201
 Iteration  2 RMS(Cart)=  0.00544746 RMS(Int)=  0.00020951
 Iteration  3 RMS(Cart)=  0.00001347 RMS(Int)=  0.00020947
 Iteration  4 RMS(Cart)=  0.00001045 RMS(Int)=  0.00020950
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00020950
 ITry= 7 IFail=0 DXMaxC= 4.05D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20993   0.00016   0.00001   0.00000   0.00000  -5.20993
    Y1       -5.52919  -0.00025  -0.00001   0.00000   0.00000  -5.52919
    Z1        5.76084   0.00030   0.00000   0.00000   0.00000   5.76084
    X8       -3.00085  -0.00034  -0.00002   0.00000   0.00000  -3.00085
    Y8        7.49963   0.00020   0.00002   0.00000   0.00000   7.49963
    Z8        5.36565  -0.00020   0.00000   0.00000   0.00000   5.36565
   X15       10.88574   0.00001   0.00001   0.00000   0.00000  10.88574
   Y15        0.42123   0.00003  -0.00002   0.00000   0.00000   0.42123
   Z15        4.21897   0.00018   0.00000   0.00000   0.00000   4.21897
    R1        2.92983  -0.00010  -0.00153  -0.00321  -0.00299   2.92685
    R2        2.06891   0.00007  -0.00018  -0.00005  -0.00013   2.06878
    R3        2.07329  -0.00016   0.00096  -0.00046   0.00087   2.07416
    R4        2.07122   0.00002  -0.00044   0.00022  -0.00042   2.07079
    R5        2.84748  -0.00021   0.00180  -0.00108   0.00129   2.84876
    R6        2.07473   0.00008   0.00084   0.00085   0.00118   2.07591
    R7        2.07451   0.00010  -0.00033   0.00136   0.00021   2.07472
    R8        2.61957  -0.00043  -0.00138  -0.00099  -0.00165   2.61791
    R9        2.64797   0.00055  -0.00001   0.00192   0.00068   2.64864
   R10        2.66334  -0.00032   0.00034  -0.00159  -0.00028   2.66306
   R11        2.03575   0.00023  -0.00127   0.00077  -0.00096   2.03479
   R12        2.58017   0.00000   0.00028   0.00087   0.00049   2.58066
   R13        1.91835  -0.00015   0.00060  -0.00038   0.00045   1.91879
   R14        2.54299   0.00030  -0.00043   0.00101  -0.00003   2.54296
   R15        2.03528   0.00004  -0.00014   0.00024  -0.00004   2.03524
   R16        3.73435  -0.00005   0.00454   0.00349   0.00594   3.74029
   R17        2.91965  -0.00022   0.00251  -0.00165   0.00169   2.92135
   R18        2.07293   0.00015  -0.00047   0.00019  -0.00032   2.07262
   R19        2.06767   0.00013  -0.00082   0.00051  -0.00063   2.06705
   R20        2.07320  -0.00015   0.00098  -0.00007   0.00098   2.07418
   R21        2.84421   0.00002   0.00014  -0.00022   0.00008   2.84429
   R22        2.07765   0.00007   0.00068  -0.00026   0.00058   2.07823
   R23        2.07727   0.00011  -0.00048   0.00122   0.00001   2.07728
   R24        2.61632   0.00000  -0.00261   0.00050  -0.00229   2.61403
   R25        2.65381   0.00027  -0.00054   0.00050  -0.00056   2.65325
   R26        2.66682  -0.00068   0.00035  -0.00293  -0.00061   2.66621
   R27        2.03636  -0.00014   0.00120  -0.00096   0.00082   2.03718
   R28        2.58022   0.00035  -0.00072   0.00174  -0.00017   2.58005
   R29        1.91826  -0.00009   0.00039  -0.00032   0.00027   1.91852
   R30        2.54233   0.00013   0.00025   0.00021   0.00044   2.54277
   R31        2.03698  -0.00009   0.00089  -0.00062   0.00064   2.03763
   R32        3.75242  -0.00020   0.00469   0.00184   0.00551   3.75793
   R33        2.91677  -0.00010   0.00021  -0.00048   0.00009   2.91685
   R34        2.07318  -0.00007   0.00036  -0.00039   0.00015   2.07333
   R35        2.07284   0.00002  -0.00012  -0.00007  -0.00029   2.07255
   R36        2.06785   0.00006  -0.00035   0.00029  -0.00007   2.06778
   R37        2.84438   0.00006  -0.00096  -0.00006  -0.00113   2.84325
   R38        2.07829   0.00000   0.00022  -0.00010   0.00019   2.07847
   R39        2.07781   0.00008  -0.00007   0.00038   0.00009   2.07790
   R40        2.62077  -0.00009  -0.00052  -0.00066  -0.00105   2.61972
   R41        2.65346   0.00010  -0.00076   0.00030  -0.00058   2.65288
   R42        2.65511   0.00010  -0.00044  -0.00090  -0.00100   2.65411
   R43        2.03486   0.00007  -0.00038   0.00035  -0.00024   2.03462
   R44        2.58177  -0.00002   0.00072   0.00062   0.00108   2.58285
   R45        1.91859  -0.00012   0.00046  -0.00037   0.00032   1.91891
   R46        2.54778   0.00001  -0.00013   0.00011  -0.00007   2.54772
   R47        2.03848   0.00001   0.00003  -0.00003   0.00001   2.03849
   R48        3.73935   0.00052  -0.01616   0.00097  -0.01595   3.72340
   R49        1.84908  -0.00128   0.00222  -0.00370   0.00074   1.84981
   R50        1.84518   0.00027  -0.00295   0.00070  -0.00267   1.84251
   R51        3.85420  -0.00050  -0.02804  -0.01322  -0.03333   3.82087
    A1        1.91670   0.00002  -0.00009  -0.00106  -0.00050   1.91620
    A2        1.94488  -0.00002   0.00169   0.00119   0.00217   1.94705
    A3        1.94424  -0.00005   0.00013  -0.00021   0.00013   1.94437
    A4        1.87524   0.00000  -0.00274  -0.00196  -0.00363   1.87161
    A5        1.88597   0.00001   0.00081   0.00041   0.00098   1.88695
    A6        1.89454   0.00004   0.00008   0.00157   0.00069   1.89523
    A7        1.96288  -0.00012   0.00427  -0.00012   0.00409   1.96696
    A8        1.90680   0.00005   0.00118  -0.00172   0.00054   1.90735
    A9        1.91250   0.00005  -0.00294   0.00285  -0.00183   1.91068
   A10        1.91248  -0.00003   0.00543  -0.00339   0.00406   1.91655
   A11        1.90997   0.00009  -0.00716   0.00238  -0.00616   1.90381
   A12        1.85614  -0.00003  -0.00101   0.00001  -0.00100   1.85514
   A13        2.29315  -0.00030   0.00296  -0.00021   0.00296   2.29612
   A14        2.16303   0.00011  -0.00211  -0.00011  -0.00237   2.16066
   A15        1.82637   0.00019  -0.00069   0.00090  -0.00027   1.82610
   A16        1.90934   0.00000   0.00009   0.00079   0.00026   1.90960
   A17        2.23717   0.00004   0.00146   0.00124   0.00190   2.23907
   A18        2.13664  -0.00005  -0.00122  -0.00212  -0.00212   2.13452
   A19        1.91672  -0.00028   0.00154  -0.00237   0.00056   1.91729
   A20        2.17932   0.00016  -0.00081   0.00108  -0.00036   2.17896
   A21        2.18714   0.00012  -0.00074   0.00131  -0.00021   2.18693
   A22        1.90436  -0.00008  -0.00187   0.00122  -0.00134   1.90302
   A23        2.17459   0.00004   0.00142  -0.00084   0.00105   2.17564
   A24        2.20420   0.00005   0.00033  -0.00033   0.00016   2.20436
   A25        1.86795   0.00017   0.00103  -0.00065   0.00083   1.86878
   A26        2.09940  -0.00066   0.00073  -0.00298  -0.00012   2.09928
   A27        2.29137   0.00054  -0.00215   0.00438  -0.00068   2.29069
   A28        1.94703  -0.00002   0.00253  -0.00159   0.00190   1.94893
   A29        1.91673   0.00004   0.00093   0.00045   0.00115   1.91788
   A30        1.94585  -0.00029  -0.00040  -0.00118  -0.00082   1.94502
   A31        1.87593  -0.00018   0.00466  -0.00170   0.00392   1.87984
   A32        1.89810   0.00025  -0.00532   0.00343  -0.00401   1.89410
   A33        1.87756   0.00021  -0.00242   0.00065  -0.00216   1.87539
   A34        1.96365   0.00038  -0.00647   0.00126  -0.00583   1.95782
   A35        1.91152  -0.00023   0.00195   0.00158   0.00257   1.91409
   A36        1.91041  -0.00008   0.00245  -0.00384   0.00082   1.91123
   A37        1.91246  -0.00014   0.00830  -0.00225   0.00739   1.91985
   A38        1.90586  -0.00006  -0.00298   0.00211  -0.00219   1.90367
   A39        1.85685   0.00011  -0.00308   0.00113  -0.00259   1.85426
   A40        2.29558  -0.00040   0.00185  -0.00165   0.00143   2.29701
   A41        2.16004   0.00045  -0.00301   0.00220  -0.00235   2.15769
   A42        1.82741  -0.00004   0.00112  -0.00052   0.00090   1.82831
   A43        1.90923   0.00018  -0.00112   0.00172  -0.00038   1.90885
   A44        2.23351   0.00013  -0.00197   0.00102  -0.00174   2.23176
   A45        2.14042  -0.00031   0.00314  -0.00263   0.00192   2.14233
   A46        1.91443  -0.00018   0.00047  -0.00131  -0.00008   1.91436
   A47        2.18236   0.00012  -0.00137   0.00026  -0.00127   2.18108
   A48        2.18638   0.00006   0.00094   0.00106   0.00136   2.18774
   A49        1.90591  -0.00014  -0.00153   0.00076  -0.00101   1.90490
   A50        2.17235   0.00018  -0.00052   0.00025  -0.00063   2.17172
   A51        2.20493  -0.00005   0.00215  -0.00101   0.00153   2.20646
   A52        1.86773   0.00019   0.00117  -0.00069   0.00060   1.86834
   A53        2.06595   0.00018   0.00505   0.00516   0.00677   2.07272
   A54        2.33651  -0.00031  -0.00023   0.00017  -0.00140   2.33511
   A55        1.94618   0.00003  -0.00029  -0.00052  -0.00049   1.94569
   A56        1.94683   0.00000   0.00087  -0.00072   0.00064   1.94747
   A57        1.91568   0.00005  -0.00182   0.00107  -0.00151   1.91417
   A58        1.89893  -0.00004   0.00059  -0.00063   0.00047   1.89940
   A59        1.87722  -0.00002  -0.00026   0.00070  -0.00006   1.87716
   A60        1.87635  -0.00002   0.00094   0.00016   0.00099   1.87735
   A61        1.97178  -0.00014   0.00238  -0.00292   0.00078   1.97256
   A62        1.90838   0.00000   0.00176  -0.00071   0.00156   1.90994
   A63        1.91049   0.00004  -0.00132   0.00103  -0.00072   1.90977
   A64        1.90580   0.00006  -0.00104   0.00088  -0.00057   1.90523
   A65        1.90757   0.00007  -0.00169   0.00171  -0.00089   1.90668
   A66        1.85625  -0.00003  -0.00025   0.00018  -0.00023   1.85602
   A67        2.30001   0.00022  -0.00012  -0.00061  -0.00076   2.29925
   A68        2.15353  -0.00022   0.00029   0.00020   0.00079   2.15432
   A69        1.82962  -0.00001  -0.00020   0.00038  -0.00002   1.82961
   A70        1.90598   0.00014  -0.00048   0.00115   0.00003   1.90601
   A71        2.24230  -0.00007   0.00032  -0.00031   0.00013   2.24243
   A72        2.13491  -0.00007   0.00020  -0.00084  -0.00020   2.13471
   A73        1.91380  -0.00012   0.00130  -0.00167   0.00052   1.91432
   A74        2.18430   0.00002   0.00015   0.00057   0.00038   2.18468
   A75        2.18504   0.00011  -0.00147   0.00116  -0.00101   2.18404
   A76        1.90080   0.00021  -0.00208   0.00159  -0.00155   1.89925
   A77        2.17073   0.00000  -0.00066  -0.00018  -0.00069   2.17004
   A78        2.21162  -0.00021   0.00274  -0.00141   0.00222   2.21383
   A79        1.87457  -0.00022   0.00155  -0.00143   0.00102   1.87559
   A80        2.17000  -0.00004  -0.00584  -0.00540  -0.00863   2.16137
   A81        2.23858   0.00026   0.00440   0.00691   0.00764   2.24622
   A82        1.96576   0.00015   0.00678   0.00229   0.00622   1.97198
   A83        2.16062   0.00030  -0.00570  -0.00027  -0.00728   2.15334
   A84        2.14237  -0.00042   0.00968   0.00360   0.00966   2.15203
   A85        2.50860   0.00086  -0.00626   0.00568  -0.00359   2.50501
   A86        1.73826  -0.00009   0.00370  -0.00033   0.00337   1.74162
   A87        1.58304  -0.00024  -0.00240  -0.00672  -0.00493   1.57811
   A88        1.70469  -0.00037   0.00138  -0.00590  -0.00107   1.70361
   A89        1.55249   0.00028  -0.00371   0.00249  -0.00290   1.54959
   A90        2.64695   0.00008   0.00556   0.01350   0.01120   2.65815
    D1       -3.13652  -0.00006   0.00983  -0.01035   0.00567  -3.13085
    D2        1.01906   0.00003  -0.00069  -0.00474  -0.00266   1.01641
    D3       -1.00808   0.00001   0.00151  -0.00538  -0.00073  -1.00882
    D4        1.07090  -0.00006   0.01224  -0.00797   0.00915   1.08004
    D5       -1.05671   0.00003   0.00172  -0.00236   0.00083  -1.05589
    D6       -3.08385   0.00001   0.00392  -0.00300   0.00275  -3.08111
    D7       -1.04776  -0.00006   0.01086  -0.01067   0.00664  -1.04112
    D8        3.10781   0.00003   0.00035  -0.00506  -0.00168   3.10614
    D9        1.08067   0.00001   0.00255  -0.00570   0.00024   1.08091
   D10       -0.82181   0.00015   0.10328   0.14878   0.16266  -0.65915
   D11        2.27530   0.00033   0.10855   0.16928   0.17609   2.45139
   D12        1.30257   0.00011   0.11138   0.14410   0.16903   1.47161
   D13       -1.88350   0.00028   0.11665   0.16461   0.18246  -1.70104
   D14       -2.95168   0.00010   0.10919   0.14354   0.16661  -2.78507
   D15        0.14543   0.00028   0.11446   0.16405   0.18004   0.32547
   D16        3.09955  -0.00005   0.01061   0.01334   0.01592   3.11547
   D17       -0.03317   0.00022  -0.00602   0.02451   0.00378  -0.02939
   D18       -0.00390  -0.00020   0.00616  -0.00423   0.00445   0.00055
   D19       -3.13662   0.00007  -0.01047   0.00694  -0.00769   3.13888
   D20       -3.09922  -0.00013  -0.01527  -0.00690  -0.01793  -3.11715
   D21        0.04559  -0.00006  -0.01064  -0.01360  -0.01602   0.02957
   D22        0.00788  -0.00001  -0.01107   0.00898  -0.00745   0.00043
   D23       -3.13050   0.00007  -0.00643   0.00228  -0.00554  -3.13604
   D24       -0.00142   0.00034   0.00087  -0.00198   0.00008  -0.00133
   D25       -2.93272   0.00003   0.00210  -0.00584   0.00001  -2.93271
   D26        3.13191   0.00009   0.01644  -0.01236   0.01138  -3.13990
   D27        0.20061  -0.00022   0.01767  -0.01622   0.01130   0.21191
   D28       -0.00912   0.00022   0.01211  -0.01063   0.00784  -0.00129
   D29        3.12463   0.00006  -0.00087  -0.00398  -0.00246   3.12216
   D30        3.12923   0.00015   0.00745  -0.00389   0.00591   3.13515
   D31       -0.02020  -0.00002  -0.00552   0.00276  -0.00439  -0.02459
   D32        0.00640  -0.00034  -0.00787   0.00766  -0.00481   0.00159
   D33        2.90575  -0.00019  -0.00900   0.01074  -0.00460   2.90115
   D34       -3.12719  -0.00017   0.00540   0.00087   0.00570  -3.12149
   D35       -0.22784  -0.00002   0.00427   0.00395   0.00591  -0.22193
   D36        0.60309   0.00019  -0.03380  -0.03234  -0.04670   0.55639
   D37        2.65104   0.00011  -0.03055  -0.03907  -0.04651   2.60453
   D38       -0.95345   0.00006  -0.02416  -0.02734  -0.03518  -0.98863
   D39       -2.26966  -0.00009  -0.03262  -0.03620  -0.04702  -2.31668
   D40       -0.22170  -0.00018  -0.02937  -0.04293  -0.04684  -0.26854
   D41        2.45699  -0.00023  -0.02298  -0.03121  -0.03551   2.42148
   D42       -1.06469  -0.00007   0.02776  -0.01744   0.02081  -1.04388
   D43        1.06676  -0.00015   0.03540  -0.01834   0.02810   1.09485
   D44        3.09626  -0.00019   0.03420  -0.01826   0.02690   3.12316
   D45        3.14049   0.00014   0.01978  -0.01461   0.01395  -3.12875
   D46       -1.01125   0.00006   0.02741  -0.01551   0.02124  -0.99001
   D47        1.01825   0.00002   0.02621  -0.01543   0.02004   1.03829
   D48        1.06120   0.00003   0.02244  -0.01498   0.01641   1.07761
   D49       -3.09054  -0.00005   0.03008  -0.01587   0.02370  -3.06683
   D50       -1.06104  -0.00009   0.02887  -0.01580   0.02251  -1.03853
   D51        0.16046  -0.00011  -0.09814  -0.11147  -0.14271   0.01775
   D52       -2.95919  -0.00026  -0.09588  -0.11337  -0.14122  -3.10041
   D53       -1.97045   0.00002  -0.10216  -0.11274  -0.14726  -2.11772
   D54        1.19308  -0.00013  -0.09990  -0.11464  -0.14578   1.04731
   D55        2.28529  -0.00001  -0.10149  -0.11403  -0.14705   2.13823
   D56       -0.83436  -0.00015  -0.09923  -0.11593  -0.14557  -0.97993
   D57       -3.12157  -0.00008  -0.00334   0.00097  -0.00289  -3.12446
   D58        0.02828  -0.00035   0.01786  -0.01472   0.01200   0.04028
   D59        0.00116   0.00005  -0.00529   0.00264  -0.00420  -0.00304
   D60       -3.13217  -0.00022   0.01591  -0.01305   0.01069  -3.12149
   D61        3.11754   0.00022   0.00563  -0.00235   0.00469   3.12223
   D62       -0.02840   0.00006   0.00930   0.00148   0.00992  -0.01847
   D63       -0.00707   0.00011   0.00739  -0.00380   0.00582  -0.00125
   D64        3.13018  -0.00004   0.01106   0.00003   0.01106   3.14123
   D65        0.00514  -0.00019   0.00138  -0.00057   0.00114   0.00628
   D66        2.99789   0.00006   0.02969   0.02569   0.04018   3.03808
   D67        3.13900   0.00006  -0.01841   0.01414  -0.01286   3.12615
   D68       -0.15143   0.00031   0.00991   0.04040   0.02619  -0.12524
   D69        0.01064  -0.00023  -0.00686   0.00361  -0.00537   0.00527
   D70       -3.13098  -0.00010   0.00778   0.00448   0.00963  -3.12135
   D71       -3.12660  -0.00008  -0.01053  -0.00022  -0.01061  -3.13721
   D72        0.01497   0.00006   0.00411   0.00064   0.00438   0.01935
   D73       -0.00957   0.00025   0.00335  -0.00186   0.00258  -0.00699
   D74       -2.96916  -0.00012  -0.03236  -0.03457  -0.04595  -3.01511
   D75        3.13205   0.00011  -0.01159  -0.00275  -0.01279   3.11926
   D76        0.17246  -0.00026  -0.04730  -0.03545  -0.06132   0.11114
   D77       -0.26479  -0.00029   0.04575   0.03285   0.05866  -0.20613
   D78       -2.32249  -0.00027   0.04175   0.03803   0.05713  -2.26536
   D79        1.30175  -0.00033   0.03663   0.02474   0.04654   1.34829
   D80        2.67880   0.00011   0.08400   0.06791   0.11102   2.78982
   D81        0.62110   0.00013   0.08000   0.07308   0.10949   0.73059
   D82       -2.03784   0.00006   0.07487   0.05979   0.09889  -1.93894
   D83       -1.06425   0.00001  -0.00113   0.00031  -0.00115  -1.06540
   D84        3.09275   0.00003  -0.00267   0.00166  -0.00207   3.09068
   D85        1.06571   0.00003  -0.00261   0.00126  -0.00227   1.06344
   D86        1.06281  -0.00003   0.00004  -0.00138  -0.00044   1.06236
   D87       -1.06338  -0.00001  -0.00150  -0.00003  -0.00136  -1.06474
   D88       -3.09041   0.00000  -0.00145  -0.00043  -0.00157  -3.09198
   D89        3.14054  -0.00002   0.00057  -0.00094   0.00021   3.14075
   D90        1.01435   0.00000  -0.00097   0.00042  -0.00071   1.01364
   D91       -1.01269   0.00000  -0.00091   0.00001  -0.00091  -1.01360
   D92       -0.04410   0.00007  -0.00010   0.00539   0.00212  -0.04197
   D93        3.10469   0.00011  -0.00401   0.01220   0.00097   3.10565
   D94        2.08354   0.00002   0.00301   0.00315   0.00424   2.08778
   D95       -1.05086   0.00006  -0.00090   0.00996   0.00308  -1.04778
   D96       -2.17570   0.00006   0.00118   0.00481   0.00315  -2.17255
   D97        0.97308   0.00010  -0.00272   0.01163   0.00199   0.97507
   D98       -3.13220  -0.00004  -0.00318   0.00321  -0.00180  -3.13401
   D99        0.01041  -0.00002   0.00623   0.00021   0.00636   0.01677
   D100       0.00318  -0.00008   0.00021  -0.00267  -0.00080   0.00238
   D101      -3.13739  -0.00006   0.00962  -0.00568   0.00736  -3.13003
   D102       3.13332  -0.00002   0.00561  -0.00616   0.00310   3.13642
   D103      -0.01855   0.00004  -0.00455  -0.00039  -0.00471  -0.02325
   D104      -0.00272   0.00001   0.00263  -0.00090   0.00221  -0.00051
   D105       3.12859   0.00007  -0.00753   0.00487  -0.00559   3.12300
   D106      -0.00254   0.00012  -0.00297   0.00533  -0.00088  -0.00342
   D107      -3.13644   0.00003  -0.00972  -0.00492  -0.01168   3.13506
   D108       3.13811   0.00010  -0.01170   0.00811  -0.00845   3.12966
   D109       0.00420   0.00001  -0.01844  -0.00214  -0.01924  -0.01504
   D110       0.00124   0.00006  -0.00460   0.00428  -0.00285  -0.00161
   D111       3.13373   0.00004  -0.00756   0.00410  -0.00584   3.12789
   D112      -3.13007   0.00001   0.00557  -0.00149   0.00494  -3.12513
   D113       0.00242  -0.00001   0.00261  -0.00167   0.00195   0.00438
   D114       0.00078  -0.00011   0.00461  -0.00584   0.00227   0.00305
   D115       3.13429  -0.00001   0.01156   0.00487   0.01367  -3.13523
   D116      -3.13144  -0.00009   0.00766  -0.00565   0.00537  -3.12607
   D117       0.00206   0.00000   0.01462   0.00505   0.01677   0.01883
   D118      -1.53692  -0.00028   0.01479   0.01000   0.01875  -1.51816
   D119       1.04581   0.00045   0.01031   0.01316   0.01584   1.06165
   D120       2.82901   0.00038   0.00760   0.01448   0.01344   2.84245
   D121       1.61402  -0.00039   0.00666  -0.00241   0.00561   1.61963
   D122      -2.08644   0.00035   0.00218   0.00076   0.00270  -2.08374
   D123      -0.30324   0.00028  -0.00053   0.00207   0.00030  -0.30294
   D124      -0.43114   0.00035  -0.01042   0.00792  -0.00707  -0.43822
   D125      -2.93970  -0.00052  -0.00443   0.00215  -0.00361  -2.94331
   D126       1.52280  -0.00028  -0.00237   0.00397  -0.00079   1.52201
   D127       2.90571   0.00018  -0.06633  -0.02998  -0.07823   2.82747
   D128       0.39715  -0.00068  -0.06034  -0.03575  -0.07477   0.32238
   D129      -1.42354  -0.00045  -0.05828  -0.03393  -0.07195  -1.49548
         Item               Value     Threshold  Converged?
 Maximum Force            0.001283     0.000450     NO 
 RMS     Force            0.000213     0.000300     YES
 Maximum Displacement     0.404863     0.001800     NO 
 RMS     Displacement     0.084908     0.001200     NO 
 Predicted change in Energy=-2.192769D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756975   -2.925921    3.048505
      2          6           0       -2.173437   -3.890923    1.986856
      3          6           0       -1.162430   -3.224969    1.088564
      4          6           0       -1.114771   -1.952267    0.543471
      5          7           0        0.017142   -3.842170    0.650202
      6          6           0        0.735504   -2.974272   -0.121578
      7          7           0        0.068972   -1.808426   -0.207522
      8          6           0       -1.587979    3.968635    2.839381
      9          6           0       -0.557916    4.655106    1.913333
     10          6           0        0.028043    3.699802    0.908604
     11          6           0       -0.207762    2.357596    0.671208
     12          7           0        1.021050    4.057623   -0.017262
     13          6           0        1.360274    2.970852   -0.770855
     14          7           0        0.623332    1.915194   -0.379602
     15          6           0        5.760486    0.222905    2.232582
     16          6           0        5.990195   -0.277086    0.790454
     17          6           0        4.725062   -0.330840   -0.022146
     18          6           0        3.406021   -0.056583    0.304550
     19          7           0        4.688741   -0.713153   -1.372440
     20          6           0        3.401245   -0.668566   -1.829029
     21          7           0        2.596384   -0.272356   -0.822629
     22          1           0       -3.475003   -3.459476    3.679567
     23          1           0       -3.292852   -2.089352    2.581909
     24          1           0       -1.970844   -2.520037    3.695089
     25          1           0       -2.992748   -4.304319    1.383042
     26          1           0       -1.699920   -4.744646    2.489165
     27          1           0       -1.835588   -1.158096    0.639051
     28          1           0        0.290518   -4.794602    0.871873
     29          1           0        1.690166   -3.197308   -0.567455
     30          1           0       -2.425252    3.546048    2.270764
     31          1           0       -1.998623    4.697518    3.544061
     32          1           0       -1.125822    3.165809    3.428127
     33          1           0       -1.032048    5.501551    1.395467
     34          1           0        0.253926    5.081341    2.519619
     35          1           0       -0.916733    1.712794    1.164906
     36          1           0        1.424039    4.984927   -0.109006
     37          1           0        2.113348    2.975128   -1.542554
     38          1           0        5.355257    1.242418    2.244569
     39          1           0        5.078454   -0.435573    2.784023
     40          1           0        6.712000    0.239611    2.772646
     41          1           0        6.444191   -1.278509    0.818328
     42          1           0        6.716317    0.377918    0.287678
     43          1           0        3.004675    0.278527    1.245746
     44          1           0        5.498148   -0.967744   -1.930266
     45          1           0        3.105357   -0.905097   -2.839054
     46          8           0       -1.124953    0.229286   -1.784394
     47          1           0       -1.681100   -0.515270   -2.091869
     48          1           0       -1.460430    1.098777   -2.070918
     49         29           0        0.642224   -0.020656   -0.834254
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548820   0.000000
     3  C    2.544282   1.507501   0.000000
     4  C    3.149607   2.638659   1.385340   0.000000
     5  N    3.779827   2.566643   1.401602   2.205527   0.000000
     6  C    4.716903   3.707787   2.264828   2.215920   1.365627
     7  N    4.453816   3.765699   2.280961   1.409230   2.207825
     8  C    6.996084   7.927309   7.415821   6.368062   8.269075
     9  C    7.974738   8.697697   7.946148   6.770819   8.609871
    10  C    7.499048   7.976733   7.028661   5.777996   7.546405
    11  C    6.329738   6.681228   5.678962   4.406121   6.203880
    12  N    8.511304   8.797763   7.682876   6.402729   7.991250
    13  C    8.143168   8.196099   6.943318   5.664839   7.088065
    14  N    6.827502   6.865351   5.636110   4.339392   5.880068
    15  C    9.117454   8.940419   7.818144   7.406324   7.212126
    16  C    9.414250   9.007557   7.742023   7.303956   6.957503
    17  C    8.493775   8.018702   6.653737   6.087085   5.911514
    18  C    7.331091   6.975863   5.614632   4.907979   5.092606
    19  N    8.937549   8.274817   6.826563   6.235934   5.975422
    20  C    8.173718   7.484761   5.989547   5.260328   5.260276
    21  N    7.119377   6.613503   5.147743   4.296627   4.643844
    22  H    1.094753   2.178415   3.480845   4.204458   4.638813
    23  H    1.097600   2.202916   2.838733   2.986311   4.214252
    24  H    1.095817   2.199644   2.818588   3.314803   3.869297
    25  H    2.174704   1.098526   2.145176   3.124712   3.132104
    26  H    2.176691   1.097896   2.135415   3.453332   2.672930
    27  H    3.127239   3.065790   2.219723   1.076764   3.261439
    28  H    4.185321   2.851473   2.149828   3.187719   1.015382
    29  H    5.738107   4.683271   3.298555   3.263733   2.167382
    30  H    6.526968   7.446648   6.988490   5.910361   7.948413
    31  H    7.677076   8.730222   8.336335   7.348767   9.239264
    32  H    6.317748   7.278202   6.805655   5.875037   7.624631
    33  H    8.759577   9.480036   8.732888   7.502809   9.431931
    34  H    8.570968   9.310073   8.546858   7.433044   9.120298
    35  H    5.334052   5.801427   4.944462   3.722644   5.656383
    36  H    9.488534   9.803836   8.690592   7.415925   8.970697
    37  H    8.923017   8.830397   7.489639   6.249118   7.461756
    38  H    9.155854   9.115856   7.985871   7.413569   7.542580
    39  H    8.225918   8.072474   7.043007   6.758437   6.463356
    40  H    9.987902   9.830044   8.766190   8.428042   8.123228
    41  H    9.609844   9.080400   7.856361   7.593905   6.921530
    42  H   10.405804  10.006894   8.700394   8.174419   7.925876
    43  H    6.834839   6.689275   5.446462   4.737031   5.124467
    44  H    9.837157   9.096265   7.653214   7.128769   6.705413
    45  H    8.550673   7.750499   6.246759   5.508859   5.508028
    46  O    5.997978   5.683113   4.493013   3.190334   4.879384
    47  H    5.778597   5.317277   4.210302   3.054621   4.633707
    48  H    6.639858   6.470782   5.363386   4.032788   5.831009
    49  Cu   5.922072   5.555680   4.149895   2.952335   4.147084
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.345678   0.000000
     8  C    7.897456   6.738215   0.000000
     9  C    8.001325   6.831416   1.545910   0.000000
    10  C    6.790069   5.620319   2.532134   1.505136   0.000000
    11  C    5.472392   4.266671   3.033385   2.635153   1.383285
    12  N    7.038463   5.945854   3.869801   2.564628   1.404039
    13  C    6.013018   4.982599   4.766715   3.704191   2.264242
    14  N    4.897554   3.768590   4.412298   3.762979   2.280059
    15  C    6.404252   6.517189   8.270347   7.724540   6.833933
    16  C    5.976486   6.196922   8.924852   8.274365   7.167765
    17  C    4.786877   4.888436   8.156489   7.517685   6.258942
    18  C    3.978209   3.803560   6.896941   6.364039   5.087833
    19  N    4.722859   4.888653   8.891333   8.194017   6.811713
    20  C    3.916356   3.877191   8.257727   7.617198   6.160825
    21  N    3.354802   3.020874   6.993226   6.458713   5.037021
    22  H    5.693197   5.513183   7.709968   8.802012   8.438296
    23  H    4.931488   4.377408   6.298578   7.308527   6.880596
    24  H    4.700808   4.460674   6.556042   7.526865   7.102566
    25  H    4.234710   4.258345   8.516811   9.299511   8.568327
    26  H    3.985160   4.361478   8.721035   9.486363   8.763147
    27  H    3.238451   2.183338   5.584455   6.086834   5.210082
    28  H    2.120981   3.182990   9.175738   9.544708   8.498538
    29  H    1.077000   2.164905   8.585074   8.536309   7.246484
    30  H    7.630744   6.405735   1.096782   2.201070   2.810299
    31  H    8.931333   7.789520   1.093834   2.176399   3.471088
    32  H    7.332498   6.276025   1.097607   2.198892   2.822154
    33  H    8.790064   7.564230   2.178021   1.099752   2.146422
    34  H    8.491215   7.412179   2.175541   1.099249   2.134255
    35  H    5.133568   3.905658   2.888469   3.057137   2.215061
    36  H    7.988935   6.927882   4.335677   2.850751   2.153109
    37  H    6.270006   5.370676   5.821360   4.679864   3.298760
    38  H    6.687394   6.577629   7.482954   6.835332   6.016872
    39  H    5.809365   5.994079   7.990084   7.644722   6.791552
    40  H    7.377268   7.563444   9.099436   8.549076   7.753893
    41  H    6.028942   6.478935   9.804740   9.243177   8.121495
    42  H    6.868390   7.015163   9.400307   8.593692   7.493562
    43  H    4.195165   3.884033   6.103199   5.682620   4.547431
    44  H    5.475425   5.757651   9.865625   9.114033   7.730926
    45  H    4.157206   4.118325   8.833193   8.180502   6.687294
    46  O    4.060670   2.839762   5.964597   5.795049   4.541599
    47  H    3.970984   2.878501   6.665682   6.635961   5.448931
    48  H    5.021133   3.776657   5.688883   5.416296   4.225924
    49  Cu   3.039811   1.979275   5.863774   5.554487   4.154105
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207728   0.000000
    13  C    2.216837   1.365301   0.000000
    14  N    1.410900   2.208953   1.345576   0.000000
    15  C    6.528000   6.498394   5.994473   6.006471   0.000000
    16  C    6.735758   6.643381   5.867107   5.914248   1.543532
    17  C    5.660493   5.742677   4.773210   4.690057   2.542152
    18  C    4.361436   4.766376   3.808797   3.478408   3.055966
    19  N    6.130395   6.168368   5.001248   4.941810   3.875697
    20  C    5.332333   5.593272   4.304725   4.061214   4.780944
    21  N    4.124491   4.677500   3.471173   2.979023   4.426188
    22  H    7.318703   9.507251   9.194306   7.884179  10.047286
    23  H    5.739678   7.946744   7.648416   6.335885   9.350481
    24  H    6.003634   8.123952   7.822459   6.557753   8.332833
    25  H    7.255616   9.380485   8.747353   7.407111   9.891238
    26  H    7.481534   9.548079   8.917479   7.614513   8.966608
    27  H    3.874396   5.982880   5.408288   4.065594   7.883327
    28  H    7.172342   8.926709   8.009070   6.833617   7.546354
    29  H    5.999448   7.306466   6.180323   5.226002   6.008791
    30  H    2.981319   4.168185   4.890042   4.356374   8.834650
    31  H    4.115301   4.712846   5.734289   5.478240   9.052398
    32  H    3.016065   4.156333   4.883660   4.372915   7.583618
    33  H    3.329932   2.880268   4.101292   4.330486   8.643112
    34  H    3.323939   2.841170   4.062683   4.308878   7.349081
    35  H    1.078030   3.263548   3.242629   2.190496   6.924230
    36  H    3.189730   1.015239   2.120993   3.183962   6.853077
    37  H    3.266441   2.165970   1.078265   2.167040   5.926888
    38  H    5.887807   5.641508   5.295295   5.452523   1.097160
    39  H    6.341125   6.670722   6.169744   5.948339   1.096744
    40  H    7.535583   7.399170   6.975460   7.058054   1.094224
    41  H    7.582307   7.653951   6.813866   6.746641   2.172973
    42  H    7.211732   6.787435   6.044087   6.319251   2.172624
    43  H    3.869415   4.451014   3.744242   3.315302   2.927701
    44  H    7.098095   6.997021   5.829130   5.871943   4.337715
    45  H    5.826136   6.077454   4.727128   4.490367   5.834689
    46  O    3.376526   4.731200   3.836639   2.805750   7.971538
    47  H    4.249551   5.702365   4.811246   3.761573   8.638460
    48  H    3.266964   4.373787   3.626458   2.805201   8.451561
    49  Cu   2.940234   4.176524   3.077131   1.988613   5.971718
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504582   0.000000
    18  C    2.638689   1.386296   0.000000
    19  N    2.561649   1.403843   2.211052   0.000000
    20  C    3.703729   2.265255   2.219619   1.366787   0.000000
    21  N    3.757660   2.274965   1.404494   2.207839   1.348194
    22  H   10.395410   9.525341   8.385637   9.985579   9.242110
    23  H    9.626452   8.611644   7.361617   9.013137   8.141618
    24  H    8.766178   7.965273   6.817260   8.561236   7.924845
    25  H    9.862202   8.793616   7.755685   8.915965   8.026160
    26  H    9.054423   8.189552   7.267813   8.484099   7.828354
    27  H    7.876673   6.645575   5.366534   6.841853   5.809947
    28  H    7.273300   6.355283   5.698862   6.406211   5.830580
    29  H    5.372324   4.210059   3.683572   3.976240   3.303619
    30  H    9.360952   8.450721   7.130827   9.056634   8.277641
    31  H    9.805623   9.121960   7.893421   9.907986   9.317915
    32  H    8.333580   7.639620   6.377942   8.479442   7.926819
    33  H    9.114306   8.316894   7.195791   8.888829   8.253594
    34  H    8.037881   7.466146   6.421877   8.269938   7.866244
    35  H    7.197603   6.116812   4.749433   6.613977   5.768836
    36  H    7.024784   6.257929   5.432873   6.687500   6.231357
    37  H    5.572231   4.479075   3.778104   4.501667   3.875210
    38  H    2.196927   2.830244   3.041480   4.165483   4.905530
    39  H    2.197888   2.830272   3.014706   4.183911   4.914018
    40  H    2.171881   3.476233   4.136270   4.709891   5.741193
    41  H    1.099881   2.135387   3.314747   2.863686   4.079222
    42  H    1.099576   2.136217   3.338732   2.838571   4.070046
    43  H    3.070721   2.222299   1.076675   3.267171   3.241681
    44  H    2.849813   2.155047   3.193996   1.015443   2.120556
    45  H    4.678677   3.299726   3.269958   2.166773   1.078725
    46  O    7.583639   6.135303   4.997513   5.903977   4.614607
    47  H    8.198371   6.734738   5.641987   6.413394   5.091446
    48  H    8.098904   6.670951   5.537151   6.448509   5.178600
    49  Cu   5.595197   4.174363   2.989438   4.140471   3.003592
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.203002   0.000000
    23  H    7.040983   1.765013   0.000000
    24  H    6.805983   1.773494   1.781114   0.000000
    25  H    7.236028   2.494064   2.536420   3.094109   0.000000
    26  H    7.030476   2.493920   3.097841   2.544904   1.757499
    27  H    4.750097   4.150755   2.601067   3.348514   3.433841
    28  H    5.351548   4.883120   4.804492   4.272933   3.358796
    29  H    3.072733   6.692151   5.998043   5.659590   5.192262
    30  H    7.026102   7.222469   5.710277   6.247605   7.920755
    31  H    8.054919   8.290633   6.975841   7.219188   9.310819
    32  H    6.613979   7.033937   5.747070   5.754491   7.966843
    33  H    7.171016   9.564786   8.008787   8.397348   9.999979
    34  H    6.731998   9.391270   8.000147   8.007014   9.996165
    35  H    4.498123   6.294493   4.702143   5.042800   6.368915
    36  H    5.433477  10.471955   8.918268   9.073084  10.393474
    37  H    3.361215   9.995215   8.478628   8.620345   9.360645
    38  H    4.394727  10.106459   9.273849   8.362525  10.059707
    39  H    4.381239   9.116338   8.535490   7.407268   9.059484
    40  H    5.488753  10.875697  10.274119   9.157420  10.805574
    41  H    4.302407  10.551479   9.928630   8.979418   9.926240
    42  H    4.316189  11.405854  10.560983   9.771149  10.834625
    43  H    2.179071   7.866535   6.859374   6.211845   7.549199
    44  H    3.182869  10.871816   9.944818   9.478400   9.705980
    45  H    2.173796   9.608247   8.469143   8.430354   8.158902
    46  O    3.876208   6.998897   5.398191   6.188622   5.837369
    47  H    4.468428   6.722790   5.188418   6.131226   5.305876
    48  H    4.460489   7.609484   5.930492   6.826652   6.593276
    49  Cu   1.970337   7.010822   5.606647   5.795686   6.039800
                   26         27         28         29         30
    26  H    0.000000
    27  H    4.037904   0.000000
    28  H    2.565147   4.218852   0.000000
    29  H    4.819737   4.247938   2.565546   0.000000
    30  H    8.325228   5.013897   8.882497   8.394343   0.000000
    31  H    9.505603   6.538645  10.123295   9.635351   1.768949
    32  H    7.986647   5.194118   8.479894   8.023946   1.781176
    33  H   10.326024   6.750462  10.393945   9.323822   2.555612
    34  H   10.018407   6.843477  10.012526   8.951471   3.097911
    35  H    6.638191   3.059874   6.624918   5.822894   2.619040
    36  H   10.543918   6.994390   9.893745   8.199388   4.748760
    37  H    9.507401   6.118581   8.337917   6.263295   5.955353
    38  H    9.256365   7.749091   7.998842   6.407147   8.114414
    39  H    8.037500   7.275089   6.751428   5.508183   8.510131
    40  H    9.781799   8.920038   8.378047   6.941722   9.730046
    41  H    9.007350   8.282595   7.087557   5.310644  10.200634
    42  H   10.095556   8.695854   8.269651   6.227012   9.876130
    43  H    6.993681   5.085283   5.765680   4.134859   6.419615
    44  H    9.252488   7.773114   7.043879   4.618326  10.040081
    45  H    8.137736   6.047658   6.068158   3.523799   8.747032
    46  O    6.582849   2.881478   5.856514   4.598628   5.397777
    47  H    6.234890   2.809807   5.566303   4.569748   6.006716
    48  H    7.416017   3.546569   6.815992   5.535612   5.076438
    49  Cu   6.232723   3.099024   5.081843   3.355664   5.636659
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.766736   0.000000
    33  H    2.489416   3.097772   0.000000
    34  H    2.504153   2.529498   1.758984   0.000000
    35  H    3.967296   2.697617   3.797516   3.814813   0.000000
    36  H    5.014192   4.724648   2.926210   2.878912   4.220062
    37  H    6.763770   5.936013   4.990821   4.939112   4.255022
    38  H    8.228363   6.863282   7.723915   6.390349   6.381598
    39  H    8.775608   7.202629   8.632251   7.333643   6.571095
    40  H    9.815446   8.391886   9.463346   8.075463   7.934272
    41  H   10.696898   9.157953  10.109226   9.036673   7.953063
    42  H   10.257346   8.895724   9.354997   8.298569   7.798389
    43  H    7.059938   5.491829   6.602842   5.679471   4.176254
    44  H   10.874972   9.469721   9.775261   9.159408   7.610261
    45  H    9.908788   8.587940   8.723212   8.525461   6.249981
    46  O    7.008626   5.982771   6.157672   6.630859   3.307949
    47  H    7.683599   6.658006   6.984620   7.505479   4.019343
    48  H    6.690933   5.884223   5.619942   6.314497   3.338140
    49  Cu   6.957362   5.607802   6.186244   6.117976   3.071130
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563103   0.000000
    38  H    5.916094   5.277742   0.000000
    39  H    7.148859   6.256517   1.784176   0.000000
    40  H    7.667104   6.873980   1.767835   1.767619   0.000000
    41  H    8.080378   6.513324   3.094351   2.537664   2.489130
    42  H    7.027809   5.593082   2.535599   3.094528   2.488818
    43  H    5.146258   3.980042   2.729830   2.678954   4.009639
    44  H    7.439734   5.210895   4.725936   4.762759   5.004850
    45  H    6.706145   4.209649   5.959622   5.977672   6.768265
    46  O    5.649815   4.252614   7.697539   7.732705   9.065570
    47  H    6.620107   5.184830   8.450118   8.335002   9.730236
    48  H    5.222205   4.070841   8.068311   8.287441   9.538705
    49  Cu   5.117918   3.411835   5.769505   5.739706   7.065384
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760509   0.000000
    43  H    3.799647   3.834587   0.000000
    44  H    2.923412   2.866010   4.225831   0.000000
    45  H    4.966255   4.945868   4.254021   2.560326   0.000000
    46  O    8.144909   8.111787   5.122304   6.731985   4.504959
    47  H    8.664418   8.773633   5.807433   7.195308   4.860085
    48  H    8.745413   8.540597   5.622297   7.260309   5.044993
    49  Cu   6.162470   6.189685   3.161817   5.067367   3.296738
                   46         47         48         49
    46  O    0.000000
    47  H    0.978879   0.000000
    48  H    0.975016   1.629197   0.000000
    49  Cu   2.021918   2.687764   2.683956   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.117674    0.709953    1.923495
      2          6           0       -5.184555   -0.574980    1.061337
      3          6           0       -3.870122   -0.899885    0.398567
      4          6           0       -2.900033   -0.087820   -0.165919
      5          7           0       -3.363189   -2.200060    0.267991
      6          6           0       -2.144375   -2.163041   -0.346873
      7          7           0       -1.832649   -0.884231   -0.626734
      8          6           0        0.391798    5.017930    1.743893
      9          6           0        1.737959    4.690827    1.057823
     10          6           0        1.670905    3.421847    0.251209
     11          6           0        0.633621    2.537985    0.013917
     12          7           0        2.769445    2.875528   -0.431486
     13          6           0        2.397728    1.714625   -1.046447
     14          7           0        1.095789    1.481530   -0.799067
     15          6           0        3.301469   -2.622450    2.991715
     16          6           0        3.346409   -3.403257    1.660996
     17          6           0        2.512370   -2.771566    0.579740
     18          6           0        1.690456   -1.655201    0.581737
     19          7           0        2.429573   -3.276347   -0.727592
     20          6           0        1.592525   -2.492708   -1.471480
     21          7           0        1.124972   -1.495495   -0.693929
     22          1           0       -6.090857    0.894607    2.389652
     23          1           0       -4.875740    1.591301    1.315697
     24          1           0       -4.370302    0.618853    2.719706
     25          1           0       -5.967403   -0.460185    0.299280
     26          1           0       -5.488578   -1.422159    1.690012
     27          1           0       -2.904227    0.984031   -0.268573
     28          1           0       -3.837169   -3.041705    0.581005
     29          1           0       -1.534926   -3.027230   -0.551025
     30          1           0       -0.415484    5.143946    1.012219
     31          1           0        0.478594    5.951304    2.307587
     32          1           0        0.100883    4.231480    2.452136
     33          1           0        2.038955    5.530192    0.414143
     34          1           0        2.523640    4.590821    1.820090
     35          1           0       -0.387314    2.609479    0.352632
     36          1           0        3.698316    3.284264   -0.460518
     37          1           0        3.061799    1.089995   -1.622211
     38          1           0        3.690110   -1.603335    2.872870
     39          1           0        2.282343   -2.568028    3.393297
     40          1           0        3.923372   -3.128024    3.736670
     41          1           0        2.999408   -4.433315    1.829244
     42          1           0        4.387993   -3.479953    1.317066
     43          1           0        1.484496   -0.976314    1.391627
     44          1           0        2.928984   -4.090185   -1.073107
     45          1           0        1.368702   -2.659711   -2.513430
     46          8           0       -1.097182    1.110443   -2.509448
     47          1           0       -1.955310    0.863592   -2.910554
     48          1           0       -0.714362    1.919124   -2.896927
     49         29           0       -0.122998   -0.046084   -1.167225
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1930440      0.1752540      0.1185953
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2225.2737408550 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13225 LenP2D=   51960.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.50D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999713   -0.000185    0.001644    0.023895 Ang=  -2.74 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.58991467     A.U. after   17 cycles
            NFock= 17  Conv=0.71D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13225 LenP2D=   51960.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000634539    0.000154623    0.000226527
      3        6          -0.000438590    0.000586248    0.001205059
      4        6          -0.000527443   -0.000111480   -0.001549368
      5        7           0.000470288   -0.001636539   -0.000898592
      6        6          -0.000666901    0.000058080    0.000918680
      7        7           0.001680632   -0.000069211    0.000024525
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.001047078   -0.001447388    0.000620777
     10        6           0.000997760    0.002233228    0.000469098
     11        6          -0.001989009   -0.000418357   -0.001864446
     12        7           0.000449089    0.000750299    0.000110671
     13        6           0.000688086   -0.000564427    0.000128616
     14        7           0.000972652   -0.000235555    0.000543841
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000386197   -0.000024987   -0.000235305
     17        6          -0.000344618    0.000108890    0.000427778
     18        6           0.000149513   -0.000099840   -0.000250913
     19        7           0.000274970    0.000202825   -0.001045593
     20        6           0.000885165   -0.000011434    0.000974498
     21        7           0.000742367   -0.000617845   -0.000449090
     22        1           0.000073636   -0.000025231    0.000074092
     23        1           0.000142386   -0.000264455    0.000001744
     24        1           0.000157952   -0.000107393    0.000138567
     25        1           0.000239879    0.000069084   -0.000430054
     26        1          -0.000055760   -0.000222180    0.000444127
     27        1          -0.000161015    0.000434894    0.000581945
     28        1          -0.000083974    0.000280219   -0.000162043
     29        1          -0.000025338   -0.000199178   -0.000156005
     30        1          -0.000414788    0.000763027   -0.000321646
     31        1          -0.000361623    0.000198561   -0.000013496
     32        1           0.000268374    0.000411013   -0.000176505
     33        1          -0.000168486   -0.000831885   -0.000560242
     34        1           0.000010231    0.000079400    0.000527225
     35        1           0.000985019   -0.000240414    0.000107284
     36        1          -0.000138403   -0.000208761   -0.000285383
     37        1          -0.000457473   -0.000131941   -0.000073447
     38        1          -0.000031135   -0.000151451    0.000049338
     39        1          -0.000053671   -0.000053695    0.000061343
     40        1          -0.000016703   -0.000002354    0.000199019
     41        1           0.000057011    0.000098835    0.000130946
     42        1           0.000116648    0.000049567    0.000059752
     43        1          -0.000091900   -0.000272277    0.000227099
     44        1          -0.000158061   -0.000089305    0.000289428
     45        1          -0.000275693   -0.000208872    0.000147700
     46        8          -0.001945481   -0.004092268   -0.000557772
     47        1           0.000783310    0.001740268    0.000072451
     48        1          -0.000505778    0.001303572   -0.000301961
     49       29          -0.002078270    0.002562749    0.001110671
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004092268 RMS     0.000749338

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001848752 RMS     0.000398072
 Search for a local minimum.
 Step number  18 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18
 DE= -1.52D-04 DEPred=-2.19D-04 R= 6.94D-01
 TightC=F SS=  1.41D+00  RLast= 6.30D-01 DXNew= 4.0447D+00 1.8893D+00
 Trust test= 6.94D-01 RLast= 6.30D-01 DXMaxT set to 2.41D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00071   0.00230   0.00230   0.00235   0.00270
     Eigenvalues ---    0.00696   0.00772   0.00922   0.01370   0.01430
     Eigenvalues ---    0.01491   0.01611   0.01752   0.01818   0.01843
     Eigenvalues ---    0.01856   0.01870   0.01890   0.01926   0.01972
     Eigenvalues ---    0.02040   0.02121   0.02147   0.02200   0.02262
     Eigenvalues ---    0.02284   0.02312   0.02890   0.03153   0.03898
     Eigenvalues ---    0.03926   0.04038   0.04233   0.04391   0.04830
     Eigenvalues ---    0.05298   0.05311   0.05319   0.05338   0.05348
     Eigenvalues ---    0.05405   0.05569   0.05586   0.05594   0.06496
     Eigenvalues ---    0.08660   0.09366   0.09414   0.09471   0.09589
     Eigenvalues ---    0.10864   0.12112   0.12855   0.12931   0.13137
     Eigenvalues ---    0.13610   0.13887   0.14835   0.15731   0.15790
     Eigenvalues ---    0.15994   0.15996   0.15997   0.15999   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16002
     Eigenvalues ---    0.16007   0.16013   0.16021   0.16030   0.16053
     Eigenvalues ---    0.16085   0.16156   0.16420   0.22148   0.22422
     Eigenvalues ---    0.22573   0.22792   0.23013   0.23384   0.23513
     Eigenvalues ---    0.23719   0.24039   0.24747   0.24869   0.24974
     Eigenvalues ---    0.27155   0.27491   0.28059   0.30278   0.31815
     Eigenvalues ---    0.31932   0.32105   0.33690   0.33712   0.33758
     Eigenvalues ---    0.33818   0.33909   0.33918   0.34021   0.34024
     Eigenvalues ---    0.34086   0.34093   0.34153   0.34201   0.34226
     Eigenvalues ---    0.34279   0.34472   0.36139   0.36199   0.36303
     Eigenvalues ---    0.36345   0.36364   0.36391   0.39208   0.39488
     Eigenvalues ---    0.40329   0.42789   0.42867   0.43026   0.45421
     Eigenvalues ---    0.45447   0.45498   0.45541   0.45598   0.46968
     Eigenvalues ---    0.47778   0.49589   0.49708   0.49865   0.53407
     Eigenvalues ---    0.54448   0.54646   0.599941000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17   16   15   14
 RFO step:  Lambda=-9.21236355D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.51782   -1.13183   -0.74836    1.34496    0.01741
 Iteration  1 RMS(Cart)=  0.02535214 RMS(Int)=  0.00050195
 Iteration  2 RMS(Cart)=  0.00060971 RMS(Int)=  0.00038226
 Iteration  3 RMS(Cart)=  0.00000010 RMS(Int)=  0.00038226
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20993   0.00037  -0.00001   0.00000   0.00000  -5.20993
    Y1       -5.52919  -0.00052   0.00000   0.00000   0.00000  -5.52919
    Z1        5.76084   0.00077   0.00000   0.00000   0.00000   5.76084
    X8       -3.00085  -0.00115   0.00001   0.00000   0.00000  -3.00085
    Y8        7.49963   0.00031  -0.00001   0.00000   0.00000   7.49963
    Z8        5.36565  -0.00062   0.00000   0.00000   0.00000   5.36565
   X15       10.88574  -0.00009   0.00000   0.00000   0.00000  10.88574
   Y15        0.42123  -0.00004   0.00001   0.00000   0.00000   0.42123
   Z15        4.21897   0.00039   0.00000   0.00000   0.00000   4.21897
    R1        2.92685  -0.00031   0.00130  -0.00157  -0.00056   2.92629
    R2        2.06878   0.00001   0.00019  -0.00024  -0.00050   2.06829
    R3        2.07416  -0.00027  -0.00049  -0.00013  -0.00041   2.07375
    R4        2.07079   0.00016   0.00017   0.00033   0.00088   2.07167
    R5        2.84876  -0.00080  -0.00104  -0.00152  -0.00212   2.84665
    R6        2.07591   0.00003  -0.00052   0.00039  -0.00013   2.07578
    R7        2.07472   0.00035   0.00013   0.00070   0.00083   2.07555
    R8        2.61791   0.00022  -0.00016  -0.00015   0.00025   2.61817
    R9        2.64864   0.00059   0.00047   0.00110   0.00145   2.65010
   R10        2.66306  -0.00016  -0.00023   0.00004   0.00034   2.66339
   R11        2.03479   0.00048   0.00061   0.00037   0.00098   2.03577
   R12        2.58066  -0.00012   0.00002   0.00001  -0.00015   2.58051
   R13        1.91879  -0.00032  -0.00027  -0.00023  -0.00050   1.91829
   R14        2.54296   0.00041   0.00025   0.00025   0.00049   2.54346
   R15        2.03524   0.00008   0.00011   0.00004   0.00014   2.03538
   R16        3.74029   0.00006  -0.00267   0.00124  -0.00090   3.73939
   R17        2.92135  -0.00083   0.00038  -0.00110  -0.00102   2.92033
   R18        2.07262   0.00019   0.00044  -0.00002   0.00058   2.07320
   R19        2.06705   0.00026   0.00046   0.00029   0.00046   2.06750
   R20        2.07418  -0.00028  -0.00051  -0.00031  -0.00048   2.07370
   R21        2.84429  -0.00003   0.00023  -0.00016   0.00034   2.84464
   R22        2.07823  -0.00030  -0.00030  -0.00053  -0.00079   2.07744
   R23        2.07728   0.00033   0.00008   0.00040   0.00051   2.07779
   R24        2.61403   0.00120   0.00078   0.00082   0.00223   2.61626
   R25        2.65325   0.00057  -0.00006   0.00088   0.00080   2.65405
   R26        2.66621  -0.00061  -0.00089  -0.00098  -0.00155   2.66466
   R27        2.03718  -0.00045  -0.00041  -0.00056  -0.00097   2.03621
   R28        2.58005   0.00073   0.00063   0.00083   0.00122   2.58126
   R29        1.91852  -0.00022  -0.00019  -0.00013  -0.00032   1.91820
   R30        2.54277  -0.00005   0.00008  -0.00008  -0.00014   2.54263
   R31        2.03763  -0.00027  -0.00041  -0.00015  -0.00056   2.03707
   R32        3.75793   0.00000  -0.00462   0.00183  -0.00239   3.75555
   R33        2.91685  -0.00013  -0.00010  -0.00010  -0.00034   2.91651
   R34        2.07333  -0.00013  -0.00016  -0.00012  -0.00017   2.07316
   R35        2.07255   0.00010  -0.00002   0.00036   0.00061   2.07315
   R36        2.06778   0.00008   0.00023  -0.00012  -0.00019   2.06760
   R37        2.84325   0.00039   0.00042   0.00066   0.00137   2.84462
   R38        2.07847  -0.00006  -0.00012  -0.00004  -0.00016   2.07831
   R39        2.07790   0.00008   0.00014   0.00006   0.00020   2.07810
   R40        2.61972   0.00030  -0.00004   0.00035   0.00081   2.62053
   R41        2.65288   0.00018   0.00053   0.00023   0.00064   2.65352
   R42        2.65411   0.00026   0.00050   0.00024   0.00114   2.65525
   R43        2.03462   0.00015   0.00020   0.00017   0.00037   2.03499
   R44        2.58285  -0.00023  -0.00026  -0.00025  -0.00073   2.58212
   R45        1.91891  -0.00026  -0.00023  -0.00021  -0.00044   1.91847
   R46        2.54772  -0.00004  -0.00004   0.00001  -0.00005   2.54766
   R47        2.03849  -0.00002   0.00000  -0.00004  -0.00003   2.03846
   R48        3.72340   0.00185   0.00816   0.00410   0.01261   3.73601
   R49        1.84981  -0.00179  -0.00175  -0.00101  -0.00276   1.84705
   R50        1.84251   0.00143   0.00099   0.00118   0.00217   1.84468
   R51        3.82087   0.00170   0.00533   0.00717   0.01250   3.83337
    A1        1.91620   0.00004   0.00006  -0.00008   0.00032   1.91652
    A2        1.94705  -0.00013  -0.00105   0.00020  -0.00086   1.94618
    A3        1.94437  -0.00012   0.00004  -0.00083  -0.00090   1.94347
    A4        1.87161   0.00008   0.00167  -0.00011   0.00171   1.87332
    A5        1.88695  -0.00003  -0.00038  -0.00080  -0.00114   1.88582
    A6        1.89523   0.00017  -0.00028   0.00162   0.00096   1.89619
    A7        1.96696  -0.00061  -0.00201  -0.00185  -0.00256   1.96440
    A8        1.90735   0.00032  -0.00056   0.00087  -0.00013   1.90722
    A9        1.91068   0.00008   0.00159  -0.00009   0.00117   1.91184
   A10        1.91655  -0.00025  -0.00260  -0.00185  -0.00475   1.91180
   A11        1.90381   0.00054   0.00341   0.00166   0.00471   1.90852
   A12        1.85514  -0.00003   0.00024   0.00145   0.00182   1.85696
   A13        2.29612  -0.00052  -0.00215  -0.00012  -0.00132   2.29480
   A14        2.16066   0.00021   0.00173  -0.00039   0.00058   2.16124
   A15        1.82610   0.00031   0.00035   0.00050   0.00073   1.82683
   A16        1.90960  -0.00006  -0.00006   0.00012   0.00008   1.90967
   A17        2.23907  -0.00014  -0.00084  -0.00057  -0.00127   2.23780
   A18        2.13452   0.00021   0.00052   0.00046   0.00112   2.13564
   A19        1.91729  -0.00059  -0.00069  -0.00115  -0.00166   1.91563
   A20        2.17896   0.00034   0.00051   0.00070   0.00112   2.18007
   A21        2.18693   0.00025   0.00019   0.00045   0.00055   2.18748
   A22        1.90302   0.00049   0.00041   0.00102   0.00172   1.90474
   A23        2.17564  -0.00037  -0.00014  -0.00100  -0.00126   2.17439
   A24        2.20436  -0.00012  -0.00026   0.00001  -0.00037   2.20400
   A25        1.86878  -0.00015  -0.00013  -0.00048  -0.00089   1.86789
   A26        2.09928  -0.00083  -0.00392  -0.00057  -0.00316   2.09612
   A27        2.29069   0.00103   0.00402   0.00177   0.00477   2.29546
   A28        1.94893  -0.00044  -0.00111  -0.00103  -0.00209   1.94684
   A29        1.91788   0.00013  -0.00016  -0.00050  -0.00040   1.91749
   A30        1.94502  -0.00034  -0.00062   0.00034  -0.00035   1.94468
   A31        1.87984  -0.00018  -0.00222  -0.00132  -0.00342   1.87642
   A32        1.89410   0.00068   0.00196   0.00290   0.00456   1.89866
   A33        1.87539   0.00019   0.00219  -0.00040   0.00177   1.87716
   A34        1.95782   0.00175   0.00107   0.00386   0.00579   1.96361
   A35        1.91409  -0.00028  -0.00141  -0.00016  -0.00191   1.91217
   A36        1.91123  -0.00088  -0.00037  -0.00210  -0.00263   1.90860
   A37        1.91985  -0.00106  -0.00243  -0.00340  -0.00607   1.91378
   A38        1.90367  -0.00013   0.00201   0.00027   0.00207   1.90574
   A39        1.85426   0.00053   0.00112   0.00138   0.00259   1.85685
   A40        2.29701  -0.00062  -0.00247  -0.00163  -0.00317   2.29384
   A41        2.15769   0.00099   0.00309   0.00205   0.00422   2.16191
   A42        1.82831  -0.00037  -0.00058  -0.00044  -0.00101   1.82730
   A43        1.90885   0.00030   0.00044   0.00058   0.00073   1.90958
   A44        2.23176   0.00027   0.00105   0.00074   0.00214   2.23391
   A45        2.14233  -0.00055  -0.00173  -0.00125  -0.00264   2.13969
   A46        1.91436  -0.00026   0.00016  -0.00046  -0.00013   1.91423
   A47        2.18108   0.00032   0.00021   0.00081   0.00093   2.18202
   A48        2.18774  -0.00006  -0.00037  -0.00035  -0.00081   2.18693
   A49        1.90490   0.00027  -0.00022   0.00033   0.00022   1.90512
   A50        2.17172   0.00009   0.00101   0.00019   0.00124   2.17296
   A51        2.20646  -0.00036  -0.00093  -0.00050  -0.00140   2.20507
   A52        1.86834   0.00006   0.00008   0.00001   0.00021   1.86854
   A53        2.07272   0.00008  -0.00384   0.00167   0.00010   2.07282
   A54        2.33511  -0.00013   0.00024   0.00026   0.00006   2.33517
   A55        1.94569   0.00004   0.00010   0.00042   0.00051   1.94620
   A56        1.94747  -0.00006  -0.00012  -0.00050  -0.00072   1.94675
   A57        1.91417   0.00025   0.00072   0.00074   0.00166   1.91583
   A58        1.89940  -0.00005  -0.00038  -0.00035  -0.00097   1.89843
   A59        1.87716  -0.00008  -0.00007   0.00011   0.00017   1.87734
   A60        1.87735  -0.00012  -0.00026  -0.00045  -0.00068   1.87667
   A61        1.97256  -0.00038  -0.00075  -0.00041  -0.00036   1.97220
   A62        1.90994  -0.00008  -0.00028  -0.00083  -0.00129   1.90865
   A63        1.90977   0.00012   0.00015   0.00037   0.00018   1.90996
   A64        1.90523   0.00024   0.00079   0.00013   0.00070   1.90594
   A65        1.90668   0.00018   0.00022   0.00078   0.00078   1.90746
   A66        1.85602  -0.00005  -0.00009   0.00000   0.00000   1.85602
   A67        2.29925   0.00024   0.00053   0.00028   0.00161   2.30086
   A68        2.15432  -0.00019  -0.00048  -0.00012  -0.00135   2.15297
   A69        1.82961  -0.00006  -0.00004  -0.00018  -0.00027   1.82933
   A70        1.90601   0.00018   0.00036   0.00042   0.00064   1.90665
   A71        2.24243  -0.00010  -0.00027  -0.00021  -0.00039   2.24203
   A72        2.13471  -0.00008  -0.00012  -0.00019  -0.00022   2.13449
   A73        1.91432  -0.00026  -0.00049  -0.00033  -0.00065   1.91366
   A74        2.18468   0.00001  -0.00001  -0.00018  -0.00021   2.18447
   A75        2.18404   0.00025   0.00049   0.00046   0.00093   2.18497
   A76        1.89925   0.00064   0.00088   0.00086   0.00194   1.90118
   A77        2.17004  -0.00006   0.00037   0.00017   0.00043   2.17046
   A78        2.21383  -0.00058  -0.00127  -0.00094  -0.00232   2.21151
   A79        1.87559  -0.00050  -0.00077  -0.00079  -0.00165   1.87394
   A80        2.16137   0.00022   0.00188  -0.00163   0.00142   2.16279
   A81        2.24622   0.00028  -0.00121   0.00242   0.00024   2.24646
   A82        1.97198  -0.00033  -0.00219  -0.00020  -0.00081   1.97118
   A83        2.15334   0.00074   0.00349   0.00004   0.00510   2.15844
   A84        2.15203  -0.00041  -0.00875   0.00146  -0.00571   2.14632
   A85        2.50501   0.00093   0.00503   0.00092   0.00707   2.51208
   A86        1.74162  -0.00015  -0.00274  -0.00072  -0.00343   1.73819
   A87        1.57811  -0.00027   0.00158  -0.00244  -0.00093   1.57718
   A88        1.70361  -0.00055  -0.00175   0.00005  -0.00204   1.70158
   A89        1.54959   0.00050   0.00412   0.00309   0.00743   1.55702
   A90        2.65815   0.00016  -0.00525  -0.00034  -0.00592   2.65222
    D1       -3.13085  -0.00024  -0.00442   0.00387  -0.00053  -3.13138
    D2        1.01641   0.00027   0.00055   0.00686   0.00735   1.02376
    D3       -1.00882   0.00009  -0.00032   0.00468   0.00459  -1.00423
    D4        1.08004  -0.00029  -0.00587   0.00393  -0.00232   1.07772
    D5       -1.05589   0.00022  -0.00091   0.00692   0.00556  -1.05033
    D6       -3.08111   0.00004  -0.00177   0.00474   0.00279  -3.07831
    D7       -1.04112  -0.00033  -0.00483   0.00229  -0.00231  -1.04343
    D8        3.10614   0.00019   0.00014   0.00528   0.00557   3.11171
    D9        1.08091   0.00000  -0.00073   0.00310   0.00280   1.08372
   D10       -0.65915   0.00021  -0.06764   0.06973   0.00214  -0.65701
   D11        2.45139   0.00046  -0.06807   0.06923   0.00138   2.45277
   D12        1.47161   0.00002  -0.07143   0.06825  -0.00316   1.46845
   D13       -1.70104   0.00027  -0.07186   0.06775  -0.00391  -1.70496
   D14       -2.78507   0.00014  -0.07070   0.06990  -0.00097  -2.78604
   D15        0.32547   0.00039  -0.07113   0.06940  -0.00172   0.32374
   D16        3.11547  -0.00018  -0.00891   0.00113  -0.00734   3.10813
   D17       -0.02939   0.00026   0.00486   0.00373   0.00869  -0.02069
   D18        0.00055  -0.00039  -0.00861   0.00157  -0.00669  -0.00615
   D19        3.13888   0.00004   0.00515   0.00417   0.00934  -3.13497
   D20       -3.11715   0.00020   0.00842  -0.00110   0.00684  -3.11031
   D21        0.02957   0.00001   0.00604  -0.00064   0.00521   0.03478
   D22        0.00043   0.00038   0.00798  -0.00149   0.00622   0.00665
   D23       -3.13604   0.00019   0.00560  -0.00103   0.00459  -3.13145
   D24       -0.00133   0.00028   0.00627  -0.00110   0.00486   0.00353
   D25       -2.93271  -0.00007   0.00592  -0.00439   0.00112  -2.93159
   D26       -3.13990  -0.00013  -0.00664  -0.00352  -0.01005   3.13324
   D27        0.21191  -0.00047  -0.00699  -0.00681  -0.01379   0.19812
   D28       -0.00129  -0.00022  -0.00437   0.00086  -0.00342  -0.00471
   D29        3.12216  -0.00007   0.00068   0.00243   0.00343   3.12559
   D30        3.13515  -0.00003  -0.00198   0.00040  -0.00178   3.13336
   D31       -0.02459   0.00011   0.00306   0.00197   0.00507  -0.01952
   D32        0.00159  -0.00003  -0.00113   0.00014  -0.00084   0.00074
   D33        2.90115   0.00002  -0.00214   0.00348   0.00202   2.90317
   D34       -3.12149  -0.00018  -0.00629  -0.00145  -0.00783  -3.12932
   D35       -0.22193  -0.00013  -0.00730   0.00189  -0.00497  -0.22689
   D36        0.55639   0.00039   0.02992  -0.01775   0.01239   0.56879
   D37        2.60453  -0.00007   0.02655  -0.01800   0.00926   2.61379
   D38       -0.98863  -0.00006   0.02055  -0.01963   0.00125  -0.98738
   D39       -2.31668   0.00021   0.03044  -0.02153   0.00878  -2.30790
   D40       -0.26854  -0.00025   0.02707  -0.02177   0.00564  -0.26290
   D41        2.42148  -0.00024   0.02107  -0.02340  -0.00237   2.41911
   D42       -1.04388  -0.00007  -0.01075  -0.01210  -0.02258  -1.06646
   D43        1.09485  -0.00042  -0.01414  -0.01392  -0.02775   1.06711
   D44        3.12316  -0.00045  -0.01380  -0.01355  -0.02722   3.09594
   D45       -3.12875   0.00035  -0.00721  -0.00946  -0.01671   3.13773
   D46       -0.99001   0.00000  -0.01061  -0.01128  -0.02188  -1.01189
   D47        1.03829  -0.00003  -0.01027  -0.01090  -0.02134   1.01695
   D48        1.07761   0.00025  -0.00945  -0.00885  -0.01844   1.05918
   D49       -3.06683  -0.00011  -0.01284  -0.01067  -0.02361  -3.09044
   D50       -1.03853  -0.00013  -0.01250  -0.01029  -0.02307  -1.06160
   D51        0.01775   0.00024   0.08501  -0.02553   0.05938   0.07714
   D52       -3.10041   0.00012   0.08157  -0.02449   0.05696  -3.04345
   D53       -2.11772   0.00015   0.08783  -0.02556   0.06219  -2.05552
   D54        1.04731   0.00002   0.08439  -0.02452   0.05977   1.10707
   D55        2.13823   0.00019   0.08673  -0.02546   0.06131   2.19955
   D56       -0.97993   0.00006   0.08329  -0.02442   0.05889  -0.92104
   D57       -3.12446   0.00015   0.00582  -0.00301   0.00263  -3.12183
   D58        0.04028  -0.00040  -0.01122  -0.00640  -0.01770   0.02258
   D59       -0.00304   0.00028   0.00880  -0.00387   0.00477   0.00173
   D60       -3.12149  -0.00028  -0.00824  -0.00727  -0.01555  -3.13704
   D61        3.12223  -0.00013  -0.00538   0.00502  -0.00021   3.12202
   D62       -0.01847  -0.00014  -0.00432  -0.00159  -0.00591  -0.02438
   D63       -0.00125  -0.00022  -0.00803   0.00584  -0.00204  -0.00329
   D64        3.14123  -0.00023  -0.00697  -0.00076  -0.00774   3.13349
   D65        0.00628  -0.00024  -0.00654   0.00057  -0.00586   0.00042
   D66        3.03808  -0.00015  -0.01844   0.01566  -0.00303   3.03505
   D67        3.12615   0.00029   0.00932   0.00379   0.01323   3.13938
   D68       -0.12524   0.00039  -0.00258   0.01888   0.01606  -0.10918
   D69        0.00527   0.00008   0.00426  -0.00573  -0.00157   0.00370
   D70       -3.12135  -0.00008  -0.00025  -0.00675  -0.00720  -3.12855
   D71       -3.13721   0.00009   0.00319   0.00090   0.00415  -3.13307
   D72        0.01935  -0.00008  -0.00133  -0.00011  -0.00149   0.01786
   D73       -0.00699   0.00009   0.00134   0.00315   0.00448  -0.00251
   D74       -3.01511  -0.00004   0.01692  -0.01532   0.00103  -3.01408
   D75        3.11926   0.00027   0.00592   0.00420   0.01027   3.12953
   D76        0.11114   0.00013   0.02150  -0.01427   0.00682   0.11796
   D77       -0.20613  -0.00032  -0.04181   0.01851  -0.02315  -0.22927
   D78       -2.26536   0.00004  -0.03811   0.01900  -0.01949  -2.28486
   D79        1.34829  -0.00014  -0.03334   0.01855  -0.01483   1.33346
   D80        2.78982  -0.00017  -0.05808   0.03855  -0.01938   2.77045
   D81        0.73059   0.00018  -0.05438   0.03903  -0.01573   0.71486
   D82       -1.93894   0.00001  -0.04962   0.03859  -0.01106  -1.95001
   D83       -1.06540   0.00004   0.00089   0.00187   0.00302  -1.06238
   D84        3.09068   0.00005   0.00059   0.00258   0.00329   3.09397
   D85        1.06344   0.00009   0.00077   0.00285   0.00391   1.06735
   D86        1.06236  -0.00004   0.00038   0.00137   0.00162   1.06398
   D87       -1.06474  -0.00002   0.00008   0.00208   0.00189  -1.06285
   D88       -3.09198   0.00002   0.00025   0.00235   0.00251  -3.08947
   D89        3.14075  -0.00006   0.00044   0.00098   0.00140  -3.14103
   D90        1.01364  -0.00004   0.00014   0.00170   0.00167   1.01531
   D91       -1.01360   0.00000   0.00032   0.00196   0.00230  -1.01130
   D92       -0.04197   0.00013   0.00855   0.00519   0.01362  -0.02835
   D93        3.10565   0.00017   0.00551   0.00999   0.01536   3.12101
   D94        2.08778  -0.00007   0.00825   0.00393   0.01224   2.10001
   D95       -1.04778  -0.00003   0.00521   0.00874   0.01397  -1.03381
   D96       -2.17255   0.00010   0.00871   0.00443   0.01307  -2.15949
   D97        0.97507   0.00015   0.00567   0.00924   0.01480   0.98987
   D98       -3.13401  -0.00004  -0.00259   0.00251  -0.00019  -3.13420
   D99        0.01677  -0.00007  -0.00540   0.00072  -0.00471   0.01205
   D100       0.00238  -0.00008   0.00003  -0.00163  -0.00169   0.00069
   D101      -3.13003  -0.00010  -0.00278  -0.00343  -0.00621  -3.13625
   D102       3.13642  -0.00010  -0.00216   0.00249   0.00043   3.13685
   D103      -0.02325   0.00010   0.00502   0.00011   0.00517  -0.01809
   D104      -0.00051  -0.00007  -0.00451   0.00619   0.00176   0.00125
   D105       3.12300   0.00013   0.00268   0.00381   0.00649   3.12949
   D106      -0.00342   0.00021   0.00446  -0.00349   0.00104  -0.00238
   D107       3.13506   0.00014   0.00694  -0.00347   0.00352   3.13858
   D108       3.12966   0.00023   0.00706  -0.00183   0.00523   3.13489
   D109      -0.01504   0.00016   0.00955  -0.00180   0.00771  -0.00733
   D110      -0.00161   0.00020   0.00750  -0.00862  -0.00118  -0.00279
   D111       3.12789   0.00016   0.00506  -0.00134   0.00362   3.13151
   D112      -3.12513   0.00000   0.00030  -0.00624  -0.00590  -3.13103
   D113       0.00438  -0.00005  -0.00214   0.00104  -0.00110   0.00327
   D114       0.00305  -0.00025  -0.00727   0.00737   0.00009   0.00314
   D115      -3.13523  -0.00018  -0.00970   0.00735  -0.00255  -3.13778
   D116      -3.12607  -0.00021  -0.00477  -0.00015  -0.00488  -3.13095
   D117       0.01883  -0.00014  -0.00720  -0.00017  -0.00751   0.01132
   D118      -1.51816  -0.00038  -0.00257   0.00243  -0.00086  -1.51903
   D119       1.06165   0.00031   0.00081   0.00313   0.00432   1.06597
   D120       2.84245   0.00041   0.00364   0.00991   0.01348   2.85593
   D121       1.61963  -0.00046   0.00036   0.00245   0.00216   1.62179
   D122      -2.08374   0.00023   0.00374   0.00315   0.00735  -2.07639
   D123      -0.30294   0.00033   0.00657   0.00993   0.01650  -0.28644
   D124      -0.43822   0.00041   0.00277  -0.01025  -0.00703  -0.44525
   D125      -2.94331  -0.00052  -0.00227  -0.01118  -0.01403  -2.95734
   D126       1.52201  -0.00036  -0.00403  -0.01720  -0.02127   1.50074
   D127       2.82747   0.00050   0.03064  -0.02400   0.00720   2.83468
   D128       0.32238  -0.00043   0.02560  -0.02493   0.00020   0.32258
   D129      -1.49548  -0.00027   0.02384  -0.03095  -0.00704  -1.50252
         Item               Value     Threshold  Converged?
 Maximum Force            0.001844     0.000450     NO 
 RMS     Force            0.000391     0.000300     NO 
 Maximum Displacement     0.165181     0.001800     NO 
 RMS     Displacement     0.025447     0.001200     NO 
 Predicted change in Energy=-1.110680D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756975   -2.925921    3.048505
      2          6           0       -2.168829   -3.900155    1.998323
      3          6           0       -1.160193   -3.237634    1.096712
      4          6           0       -1.118390   -1.968365    0.542863
      5          7           0        0.023422   -3.852984    0.664228
      6          6           0        0.741087   -2.983237   -0.105980
      7          7           0        0.069795   -1.820498   -0.200629
      8          6           0       -1.587979    3.968635    2.839381
      9          6           0       -0.602632    4.660853    1.870825
     10          6           0       -0.001804    3.702394    0.877679
     11          6           0       -0.239470    2.359016    0.641884
     12          7           0        1.005552    4.051839   -0.036451
     13          6           0        1.352093    2.958971   -0.778985
     14          7           0        0.607969    1.907365   -0.390676
     15          6           0        5.760486    0.222905    2.232582
     16          6           0        5.991399   -0.258425    0.784504
     17          6           0        4.723158   -0.320274   -0.024005
     18          6           0        3.402632   -0.054054    0.305150
     19          7           0        4.685981   -0.705996   -1.373658
     20          6           0        3.397444   -0.668596   -1.826784
     21          7           0        2.591132   -0.275604   -0.820320
     22          1           0       -3.474284   -3.454540    3.684067
     23          1           0       -3.292797   -2.095566    2.571373
     24          1           0       -1.972378   -2.512483    3.692951
     25          1           0       -2.985207   -4.316622    1.392774
     26          1           0       -1.697122   -4.750227    2.509406
     27          1           0       -1.840739   -1.174999    0.639393
     28          1           0        0.299854   -4.803431    0.889380
     29          1           0        1.696851   -3.205347   -0.550134
     30          1           0       -2.433798    3.521692    2.302315
     31          1           0       -1.994737    4.701538    3.542520
     32          1           0       -1.089876    3.187181    3.427093
     33          1           0       -1.119458    5.470915    1.336758
     34          1           0        0.203638    5.135176    2.448658
     35          1           0       -0.947460    1.714033    1.135632
     36          1           0        1.409819    4.978027   -0.131871
     37          1           0        2.111125    2.956556   -1.544415
     38          1           0        5.338901    1.235431    2.257502
     39          1           0        5.090432   -0.452063    2.779390
     40          1           0        6.712976    0.248525    2.770369
     41          1           0        6.458534   -1.253940    0.801369
     42          1           0        6.707563    0.411021    0.286256
     43          1           0        3.000842    0.275607    1.248301
     44          1           0        5.495018   -0.961530   -1.931168
     45          1           0        3.099185   -0.911801   -2.834506
     46          8           0       -1.140995    0.197865   -1.795016
     47          1           0       -1.687662   -0.549338   -2.108369
     48          1           0       -1.477002    1.065382   -2.090664
     49         29           0        0.629420   -0.030374   -0.831437
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548525   0.000000
     3  C    2.540940   1.506381   0.000000
     4  C    3.143265   2.636967   1.385475   0.000000
     5  N    3.778204   2.566710   1.402370   2.206865   0.000000
     6  C    4.710679   3.706270   2.264078   2.215540   1.365548
     7  N    4.446286   3.764544   2.281279   1.409407   2.209327
     8  C    6.996084   7.934899   7.426319   6.382983   8.276813
     9  C    7.974162   8.704027   7.955893   6.780562   8.621673
    10  C    7.499201   7.984397   7.039448   5.789333   7.558435
    11  C    6.329313   6.688764   5.690086   4.416846   6.217600
    12  N    8.506626   8.800636   7.688363   6.410116   7.996359
    13  C    8.134253   8.194994   6.944618   5.668263   7.088791
    14  N    6.819932   6.866237   5.640012   4.344317   5.885248
    15  C    9.117454   8.940276   7.820571   7.414563   7.210167
    16  C    9.422064   9.018030   7.753607   7.316515   6.967932
    17  C    8.496005   8.025263   6.661893   6.096001   5.919563
    18  C    7.329009   6.978574   5.619708   4.915357   5.097045
    19  N    8.937628   8.280177   6.832984   6.241583   5.982974
    20  C    8.169505   7.487176   5.993232   5.262830   5.265879
    21  N    7.112962   6.613572   5.149861   4.299333   4.647005
    22  H    1.094491   2.178192   3.477999   4.198347   4.638118
    23  H    1.097383   2.201870   2.833187   2.976420   4.209873
    24  H    1.096282   2.199089   2.815306   3.308839   3.866953
    25  H    2.174301   1.098457   2.140688   3.117959   3.130111
    26  H    2.177615   1.098333   2.138208   3.455572   2.677685
    27  H    3.115933   3.062811   2.219628   1.077281   3.263023
    28  H    4.187011   2.853078   2.150917   3.188901   1.015115
    29  H    5.732787   4.681973   3.297854   3.263488   2.166673
    30  H    6.498688   7.432794   6.983125   5.913264   7.943998
    31  H    7.681353   8.740936   8.349185   7.365699   9.248642
    32  H    6.347642   7.309983   6.834755   5.907559   7.644395
    33  H    8.724585   9.452819   8.711952   7.481520   9.417726
    34  H    8.608504   9.352465   8.590212   7.472624   9.165352
    35  H    5.335035   5.809913   4.956388   3.733718   5.670672
    36  H    9.484163   9.806455   8.695485   7.422901   8.974554
    37  H    8.910491   8.825162   7.486325   6.248307   7.456972
    38  H    9.137053   9.099858   7.974582   7.409515   7.528931
    39  H    8.232508   8.074420   7.047064   6.771314   6.458696
    40  H    9.991718   9.833313   8.771614   8.438405   8.124551
    41  H    9.631757   9.103106   7.878278   7.614920   6.941506
    42  H   10.408779  10.015375   8.710402   8.183695   7.937401
    43  H    6.829566   6.687676   5.447940   4.743535   5.123615
    44  H    9.836227   9.100053   7.657711   7.132441   6.710808
    45  H    8.541728   7.748449   6.245500   5.505533   5.509266
    46  O    5.985744   5.677995   4.490558   3.187278   4.879869
    47  H    5.777968   5.322068   4.216361   3.060512   4.639954
    48  H    6.631733   6.469543   5.364296   4.033321   5.833611
    49  Cu   5.908114   5.550940   4.148130   2.949465   4.149288
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.345939   0.000000
     8  C    7.901154   6.745661   0.000000
     9  C    8.009086   6.837470   1.545372   0.000000
    10  C    6.798319   5.627630   2.536752   1.505317   0.000000
    11  C    5.482742   4.274788   3.039464   2.634509   1.384468
    12  N    7.040388   5.948692   3.873466   2.568046   1.404461
    13  C    6.011331   4.982179   4.770327   3.706596   2.265006
    14  N    4.900690   3.771302   4.416366   3.763196   2.280938
    15  C    6.398640   6.517666   8.270347   7.766307   6.866338
    16  C    5.981918   6.202899   8.918382   8.298231   7.184376
    17  C    4.791136   4.892408   8.150103   7.534325   6.270579
    18  C    3.979066   3.805777   6.892790   6.381523   5.101850
    19  N    4.728111   4.891553   8.886195   8.203608   6.817459
    20  C    3.921092   3.878724   8.254177   7.620758   6.162350
    21  N    3.356222   3.021234   6.990848   6.466143   5.042915
    22  H    5.688227   5.506492   7.705528   8.797376   8.435380
    23  H    4.922235   4.366541   6.304980   7.305954   6.878632
    24  H    4.692161   4.450761   6.548377   7.526825   7.101663
    25  H    4.231955   4.254716   8.525867   9.300552   8.571502
    26  H    3.988402   4.364584   8.725787   9.496005   8.774021
    27  H    3.239001   2.184593   5.600072   6.091511   5.217990
    28  H    2.120974   3.184169   9.182350   9.557740   8.511180
    29  H    1.077075   2.165011   8.587488   8.545513   7.255410
    30  H    7.628491   6.408721   1.097090   2.199327   2.824329
    31  H    8.935997   7.798103   1.094076   2.175816   3.474399
    32  H    7.342281   6.291427   1.097353   2.197973   2.819372
    33  H    8.775865   7.546031   2.175829   1.099334   2.141861
    34  H    8.527817   7.444329   2.173333   1.099520   2.136129
    35  H    5.143651   3.913223   2.897629   3.056659   2.216841
    36  H    7.989343   6.929671   4.339816   2.856808   2.153859
    37  H    6.263165   5.365914   5.824547   4.683266   3.299589
    38  H    6.672564   6.568454   7.469315   6.869124   6.042595
    39  H    5.800776   5.996659   8.009204   7.705738   6.841556
    40  H    7.374356   7.565681   9.096694   8.590457   7.784585
    41  H    6.041768   6.491608   9.806894   9.273003   8.142914
    42  H    6.875585   7.019736   9.380356   8.602958   7.496567
    43  H    4.190541   3.883824   6.101416   5.709900   4.571227
    44  H    5.478912   5.758961   9.860706   9.124017   7.736722
    45  H    4.158886   4.115853   8.830694   8.179124   6.684852
    46  O    4.063802   2.842864   5.991338   5.800559   4.552228
    47  H    3.978975   2.888594   6.700914   6.645101   5.462218
    48  H    5.024958   3.780624   5.722459   5.420824   4.235694
    49  Cu   3.042722   1.978798   5.863773   5.552278   4.153682
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208137   0.000000
    13  C    2.216279   1.365946   0.000000
    14  N    1.410079   2.209596   1.345503   0.000000
    15  C    6.564508   6.512960   5.999127   6.022236   0.000000
    16  C    6.759813   6.641612   5.858267   5.920559   1.543350
    17  C    5.678881   5.739000   4.763142   4.693784   2.542298
    18  C    4.381918   4.766659   3.802417   3.484463   3.057969
    19  N    6.141399   6.162035   4.990033   4.942277   3.875873
    20  C    5.337405   5.586496   4.294249   4.059452   4.780920
    21  N    4.134196   4.674963   3.464015   2.980417   4.428716
    22  H    7.315485   9.500363   9.184000   7.875173  10.045466
    23  H    5.734896   7.941482   7.638603   6.325597   9.351579
    24  H    6.003622   8.115838   7.809425   6.547462   8.331399
    25  H    7.257206   9.380830   8.744310   7.404703   9.889375
    26  H    7.493578   9.553125   8.918685   7.618888   8.967975
    27  H    3.879861   5.989822   5.412548   4.069174   7.891198
    28  H    7.186986   8.931460   8.009090   6.838733   7.542330
    29  H    6.011022   7.308113   6.178191   5.229811   6.000796
    30  H    2.987293   4.192852   4.913658   4.371567   8.833637
    31  H    4.120929   4.715175   5.737005   5.481926   9.050833
    32  H    3.027612   4.139395   4.868921   4.369894   7.559184
    33  H    3.307740   2.900887   4.110328   4.320523   8.699295
    34  H    3.341832   2.827092   4.058632   4.317877   7.419950
    35  H    1.077515   3.263950   3.240922   2.187774   6.958686
    36  H    3.190309   1.015067   2.121009   3.184165   6.865139
    37  H    3.265312   2.167001   1.077970   2.165963   5.920844
    38  H    5.915310   5.654404   5.299574   5.463156   1.097071
    39  H    6.393665   6.700772   6.186467   5.975676   1.097066
    40  H    7.571072   7.410677   6.977356   7.072134   1.094124
    41  H    7.611974   7.654296   6.806018   6.756030   2.171799
    42  H    7.223741   6.772933   6.025599   6.316829   2.172678
    43  H    3.899739   4.460011   3.745491   3.327871   2.930396
    44  H    7.108515   6.991361   5.819079   5.872557   4.337070
    45  H    5.824960   6.070431   4.718089   4.486219   5.834849
    46  O    3.379616   4.749034   3.856359   2.820183   7.990783
    47  H    4.256721   5.719884   4.828623   3.775682   8.655352
    48  H    3.266771   4.393380   3.648282   2.818864   8.472394
    49  Cu   2.938508   4.175876   3.075905   1.987351   5.981656
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505306   0.000000
    18  C    2.640694   1.386725   0.000000
    19  N    2.561660   1.404183   2.211427   0.000000
    20  C    3.703467   2.264699   2.218745   1.366401   0.000000
    21  N    3.759996   2.276323   1.405097   2.209030   1.348166
    22  H   10.402970   9.527407   8.382861   9.986241   9.238593
    23  H    9.631422   8.610644   7.357467   9.008612   8.132610
    24  H    8.772775   7.965660   6.812621   8.559654   7.918483
    25  H    9.870077   8.797554   7.756088   8.918347   8.025701
    26  H    9.070002   8.201381   7.274632   8.495764   7.836890
    27  H    7.886923   6.652473   5.372260   6.846197   5.811801
    28  H    7.284351   6.363850   5.703081   6.414704   5.836905
    29  H    5.376687   4.214143   3.683999   3.982443   3.310130
    30  H    9.358257   8.449526   7.130115   9.059657   8.283196
    31  H    9.797258   9.114209   7.888461   9.901628   9.313612
    32  H    8.306620   7.616015   6.358834   8.459585   7.912413
    33  H    9.148476   8.338208   7.213792   8.899646   8.252514
    34  H    8.084461   7.503469   6.461911   8.295829   7.884387
    35  H    7.222303   6.135070   4.768557   6.624858   5.773302
    36  H    7.017909   6.249948   5.429929   6.677080   6.221554
    37  H    5.551260   4.457799   3.762001   4.480326   3.856951
    38  H    2.197062   2.829245   3.037036   4.169025   4.906727
    39  H    2.197455   2.830421   3.021415   4.180416   4.912223
    40  H    2.172862   3.477273   4.138506   4.710921   5.741749
    41  H    1.099795   2.136470   3.320316   2.858834   4.076775
    42  H    1.099681   2.137502   3.337547   2.844263   4.072763
    43  H    3.073065   2.222658   1.076868   3.267707   3.241135
    44  H    2.848793   2.155052   3.194168   1.015212   2.120501
    45  H    4.678572   3.299411   3.268830   2.166646   1.078708
    46  O    7.598234   6.147621   5.011856   5.911697   4.620518
    47  H    8.211049   6.745047   5.655216   6.417762   5.094292
    48  H    8.111478   6.680802   5.550125   6.452460   5.180399
    49  Cu   5.604828   4.182665   2.997182   4.148031   3.009983
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.196609   0.000000
    23  H    7.031107   1.765739   0.000000
    24  H    6.796974   1.772928   1.781927   0.000000
    25  H    7.233476   2.496479   2.533139   3.093793   0.000000
    26  H    7.035513   2.493379   3.097941   2.546379   1.758989
    27  H    4.751963   4.139422   2.586207   3.336227   3.427417
    28  H    5.354833   4.886093   4.802996   4.274516   3.358871
    29  H    3.075083   6.688138   5.989325   5.652174   5.189556
    30  H    7.029952   7.187465   5.688924   6.209512   7.910150
    31  H    8.052112   8.290398   6.987754   7.215623   9.323607
    32  H    6.601608   7.061437   5.787274   5.773704   8.002362
    33  H    7.172443   9.524642   7.968646   8.367422   9.963937
    34  H    6.757432   9.425315   8.032668   8.047981  10.030958
    35  H    4.506223   6.292337   4.698405   5.045174   6.370819
    36  H    5.428638  10.465373   8.913913   9.065112  10.393811
    37  H    3.346876   9.981782   8.465579   8.603219   9.354079
    38  H    4.393910  10.084798   9.257444   8.340394  10.043099
    39  H    4.385835   9.120727   8.545344   7.413717   9.059441
    40  H    5.491571  10.877858  10.278612   9.160223  10.807085
    41  H    4.306253  10.574188   9.946342   9.001414   9.945553
    42  H    4.317518  11.408667  10.559921   9.772094  10.840885
    43  H    2.179653   7.859657   6.854406   6.203441   7.546007
    44  H    3.183871  10.871722   9.939045   9.476189   9.706671
    45  H    2.172513   9.600407   8.454719   8.419658   8.153683
    46  O    3.886255   6.986033   5.381025   6.176971   5.826124
    47  H    4.476838   6.721944   5.183364   6.131094   5.304154
    48  H    4.467856   7.600417   5.918048   6.818850   6.585969
    49  Cu   1.977012   6.996790   5.588194   5.779299   6.031962
                   26         27         28         29         30
    26  H    0.000000
    27  H    4.037305   0.000000
    28  H    2.572008   4.220208   0.000000
    29  H    4.823535   4.248745   2.564697   0.000000
    30  H    8.307238   5.017562   8.875635   8.393556   0.000000
    31  H    9.512715   6.556336  10.131571   9.638282   1.767178
    32  H    8.013323   5.231031   8.498307   8.027989   1.784138
    33  H   10.304394   6.721215  10.381559   9.315014   2.541508
    34  H   10.066666   6.875407  10.060642   8.988146   3.095290
    35  H    6.651008   3.064426   6.640314   5.833909   2.614953
    36  H   10.548381   7.001478   9.897065   8.199082   4.776983
    37  H    9.504247   6.120130   8.331954   6.255339   5.981057
    38  H    9.241059   7.744397   7.983207   6.392798   8.102089
    39  H    8.038531   7.289949   6.742119   5.493878   8.522462
    40  H    9.787000   8.929363   8.377858   6.936605   9.726056
    41  H    9.036378   8.301229   7.108865   5.320543  10.204561
    42  H   10.110371   8.701358   8.283296   6.235776   9.864342
    43  H    6.994301   5.090769   5.763747   4.129383   6.417424
    44  H    9.262818   7.776033   7.050207   4.622558  10.044291
    45  H    8.142203   6.044841   6.070286   3.527783   8.755381
    46  O    6.581864   2.881101   5.856192   4.602712   5.432061
    47  H    6.242707   2.822247   5.570819   4.575741   6.048482
    48  H    7.418247   3.550326   6.817686   5.539468   5.123200
    49  Cu   6.233060   3.094380   5.084476   3.361398   5.640999
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767872   0.000000
    33  H    2.494683   3.096097   0.000000
    34  H    2.493478   2.534798   1.760576   0.000000
    35  H    3.976818   2.727864   3.766191   3.841000   0.000000
    36  H    5.016831   4.703385   2.965982   2.852840   4.221017
    37  H    6.766091   5.917390   5.005979   4.932497   4.252230
    38  H    8.212638   6.819564   7.778014   6.451006   6.403592
    39  H    8.794407   7.201377   8.702046   7.430167   6.621938
    40  H    9.810699   8.363701   9.522375   8.145817   7.968837
    41  H   10.697636   9.143111  10.145752   9.091649   7.985572
    42  H   10.234345   8.852795   9.379144   8.324341   7.811444
    43  H    7.057487   5.473425   6.631435   5.734163   4.203672
    44  H   10.868672   9.449000   9.788104   9.184302   7.620330
    45  H    9.905760   8.576568   8.714095   8.535921   6.247587
    46  O    7.035711   6.017396   6.132986   6.647845   3.305287
    47  H    7.720009   6.705241   6.959540   7.527098   4.024213
    48  H    6.724763   5.924318   5.593190   6.324019   3.333189
    49  Cu   6.957635   5.607470   6.166346   6.133777   3.065757
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563876   0.000000
    38  H    5.929066   5.275925   0.000000
    39  H    7.176924   6.260211   1.783744   0.000000
    40  H    7.675589   6.864971   1.767795   1.767358   0.000000
    41  H    8.074520   6.490835   3.093682   2.535207   2.489799
    42  H    7.007030   5.564022   2.537459   3.094470   2.489428
    43  H    5.152571   3.972197   2.721446   2.690748   4.012152
    44  H    7.429984   5.191503   4.732437   4.755271   5.005207
    45  H    6.696885   4.195805   5.962842   5.974300   6.769082
    46  O    5.667685   4.271939   7.712879   7.757466   9.084611
    47  H    6.637221   5.200012   8.462790   8.357165   9.747276
    48  H    5.242080   4.092626   8.086532   8.315724   9.558904
    49  Cu   5.116884   3.409625   5.772610   5.754696   7.075341
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760526   0.000000
    43  H    3.807216   3.831924   0.000000
    44  H    2.912151   2.875957   4.226161   0.000000
    45  H    4.962044   4.950697   4.253107   2.560959   0.000000
    46  O    8.160992   8.122622   5.140295   6.737908   4.504556
    47  H    8.678914   8.782728   5.824932   7.196680   4.855158
    48  H    8.758758   8.547809   5.641234   7.262430   5.040243
    49  Cu   6.175900   6.195796   3.169003   5.074496   3.299840
                   46         47         48         49
    46  O    0.000000
    47  H    0.977419   0.000000
    48  H    0.976163   1.628500   0.000000
    49  Cu   2.028533   2.696061   2.687629   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.113113    0.699921    1.921318
      2          6           0       -5.183044   -0.588109    1.064570
      3          6           0       -3.870787   -0.911378    0.399242
      4          6           0       -2.904492   -0.096827   -0.168491
      5          7           0       -3.360626   -2.211186    0.269327
      6          6           0       -2.139969   -2.169081   -0.341364
      7          7           0       -1.831523   -0.889611   -0.623090
      8          6           0        0.397885    5.007272    1.777006
      9          6           0        1.723269    4.709280    1.040302
     10          6           0        1.664555    3.434761    0.241470
     11          6           0        0.625175    2.553107   -0.001689
     12          7           0        2.767447    2.878398   -0.426812
     13          6           0        2.396307    1.713633   -1.036227
     14          7           0        1.091726    1.486706   -0.797581
     15          6           0        3.302797   -2.640557    2.989792
     16          6           0        3.364728   -3.402185    1.648890
     17          6           0        2.524904   -2.767674    0.572769
     18          6           0        1.696440   -1.655658    0.581314
     19          7           0        2.441809   -3.267207   -0.736922
     20          6           0        1.600486   -2.483354   -1.475028
     21          7           0        1.128285   -1.491661   -0.693285
     22          1           0       -6.084097    0.886302    2.390744
     23          1           0       -4.872173    1.577983    1.308778
     24          1           0       -4.363216    0.610515    2.715986
     25          1           0       -5.963878   -0.473457    0.300527
     26          1           0       -5.488840   -1.433167    1.695998
     27          1           0       -2.909972    0.976131   -0.264755
     28          1           0       -3.832484   -3.054278    0.580780
     29          1           0       -1.529144   -3.032049   -0.546962
     30          1           0       -0.435075    5.130556    1.073739
     31          1           0        0.489455    5.937740    2.345201
     32          1           0        0.145806    4.209393    2.486956
     33          1           0        1.972918    5.549948    0.377361
     34          1           0        2.539806    4.639117    1.773302
     35          1           0       -0.395892    2.622291    0.335466
     36          1           0        3.697218    3.284722   -0.454861
     37          1           0        3.060347    1.084230   -1.606246
     38          1           0        3.673465   -1.613198    2.886342
     39          1           0        2.281121   -2.608820    3.388194
     40          1           0        3.929981   -3.144765    3.731090
     41          1           0        3.032242   -4.439138    1.802940
     42          1           0        4.408835   -3.459361    1.308492
     43          1           0        1.484623   -0.984507    1.396380
     44          1           0        2.940804   -4.079706   -1.085498
     45          1           0        1.372337   -2.647649   -2.516454
     46          8           0       -1.114025    1.108548   -2.513707
     47          1           0       -1.965363    0.854962   -2.921465
     48          1           0       -0.730488    1.916480   -2.904908
     49         29           0       -0.128166   -0.039160   -1.162489
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1927439      0.1751133      0.1184136
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2224.0333862955 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13224 LenP2D=   51939.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.50D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000785   -0.000591   -0.001002 Ang=  -0.16 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.59014515     A.U. after   16 cycles
            NFock= 16  Conv=0.36D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13224 LenP2D=   51939.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000001132    0.000020437   -0.000047378
      3        6           0.000316658    0.000285970    0.000616159
      4        6          -0.000138932    0.000163458   -0.000372785
      5        7          -0.000019999   -0.000270401   -0.000650069
      6        6          -0.000294823   -0.000041164    0.000077663
      7        7           0.001192076   -0.000477681    0.000031667
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000245937   -0.000588001    0.000415162
     10        6           0.000498154    0.000326857    0.000451807
     11        6          -0.000797932    0.000156764   -0.000739839
     12        7          -0.000107892    0.000284357   -0.000059714
     13        6           0.000411134   -0.000269196    0.000240140
     14        7           0.000396217   -0.000187563   -0.000197959
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000145340    0.000010775   -0.000149255
     17        6          -0.000323665   -0.000168532    0.000452719
     18        6           0.000182752   -0.000052829   -0.000065628
     19        7           0.000045005    0.000433878   -0.000507701
     20        6           0.000212514   -0.000378602    0.000316329
     21        7           0.000625986   -0.000408544   -0.000065342
     22        1          -0.000156642   -0.000028097    0.000090977
     23        1           0.000023438   -0.000176762    0.000111432
     24        1          -0.000066994   -0.000097167   -0.000053953
     25        1           0.000008503   -0.000305043   -0.000067254
     26        1          -0.000033955    0.000142075    0.000102980
     27        1           0.000016624    0.000106994    0.000203082
     28        1          -0.000006646    0.000115245   -0.000030166
     29        1           0.000033089   -0.000050060   -0.000034802
     30        1          -0.000172161    0.000272057   -0.000020959
     31        1          -0.000142335    0.000175223   -0.000059062
     32        1           0.000017529    0.000233820   -0.000166514
     33        1          -0.000161678   -0.000138384   -0.000232185
     34        1           0.000011532    0.000060645    0.000024751
     35        1           0.000336184   -0.000107802    0.000237462
     36        1           0.000008369   -0.000069261   -0.000129078
     37        1          -0.000100677   -0.000011246    0.000007726
     38        1           0.000021854   -0.000050698    0.000027614
     39        1           0.000038708    0.000050890   -0.000038722
     40        1           0.000102765    0.000012290    0.000096493
     41        1           0.000020473    0.000022424   -0.000014445
     42        1          -0.000020934    0.000033069    0.000010896
     43        1          -0.000006548   -0.000115715    0.000070148
     44        1          -0.000035129    0.000016531    0.000090720
     45        1          -0.000116153   -0.000108561    0.000044838
     46        8          -0.000654888   -0.001534546   -0.000108975
     47        1           0.000075345    0.000568641   -0.000165722
     48        1          -0.000242055    0.000306786   -0.000007025
     49       29          -0.001196433    0.001906705    0.000810797
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001906705 RMS     0.000346566

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000776716 RMS     0.000176140
 Search for a local minimum.
 Step number  19 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18   19
 DE= -2.30D-04 DEPred=-1.11D-04 R= 2.08D+00
 TightC=F SS=  1.41D+00  RLast= 1.86D-01 DXNew= 4.0447D+00 5.5816D-01
 Trust test= 2.08D+00 RLast= 1.86D-01 DXMaxT set to 2.41D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00050   0.00183   0.00230   0.00231   0.00236
     Eigenvalues ---    0.00586   0.00740   0.00867   0.01370   0.01430
     Eigenvalues ---    0.01484   0.01600   0.01743   0.01756   0.01835
     Eigenvalues ---    0.01850   0.01857   0.01881   0.01924   0.01973
     Eigenvalues ---    0.02040   0.02129   0.02146   0.02200   0.02263
     Eigenvalues ---    0.02284   0.02291   0.02810   0.03301   0.03910
     Eigenvalues ---    0.03946   0.04034   0.04138   0.04280   0.04899
     Eigenvalues ---    0.05283   0.05305   0.05324   0.05350   0.05352
     Eigenvalues ---    0.05397   0.05573   0.05576   0.05606   0.06490
     Eigenvalues ---    0.08569   0.09388   0.09393   0.09475   0.09674
     Eigenvalues ---    0.10731   0.11418   0.12731   0.12905   0.13074
     Eigenvalues ---    0.13445   0.13853   0.14162   0.15374   0.15736
     Eigenvalues ---    0.15987   0.15996   0.15998   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16006   0.16015   0.16022   0.16028   0.16052
     Eigenvalues ---    0.16094   0.16123   0.16343   0.22077   0.22356
     Eigenvalues ---    0.22511   0.22789   0.23004   0.23410   0.23491
     Eigenvalues ---    0.23610   0.23982   0.24558   0.24918   0.25052
     Eigenvalues ---    0.27193   0.27238   0.28063   0.30271   0.31900
     Eigenvalues ---    0.31932   0.32246   0.33691   0.33712   0.33757
     Eigenvalues ---    0.33855   0.33900   0.33947   0.34024   0.34032
     Eigenvalues ---    0.34075   0.34097   0.34164   0.34199   0.34269
     Eigenvalues ---    0.34348   0.34469   0.36140   0.36203   0.36326
     Eigenvalues ---    0.36344   0.36371   0.36413   0.39272   0.39595
     Eigenvalues ---    0.40373   0.42611   0.42843   0.43032   0.45420
     Eigenvalues ---    0.45479   0.45488   0.45539   0.45588   0.46967
     Eigenvalues ---    0.47593   0.49490   0.49724   0.49863   0.53417
     Eigenvalues ---    0.54490   0.54675   0.608851000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18   17   16   15
 RFO step:  Lambda=-4.37502961D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    2.04048    0.73205   -2.58208   -1.18202    1.99157
 Iteration  1 RMS(Cart)=  0.10611953 RMS(Int)=  0.00535258
 Iteration  2 RMS(Cart)=  0.01062514 RMS(Int)=  0.00021540
 Iteration  3 RMS(Cart)=  0.00012887 RMS(Int)=  0.00020980
 New curvilinear step failed, DQL= 1.61D-07 SP=-2.79D-02.
 ITry= 1 IFail=1 DXMaxC= 5.63D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10486282 RMS(Int)=  0.00485054
 Iteration  2 RMS(Cart)=  0.00812993 RMS(Int)=  0.00021768
 Iteration  3 RMS(Cart)=  0.00006497 RMS(Int)=  0.00021643
 New curvilinear step failed, DQL= 5.50D-08 SP=-1.28D-01.
 ITry= 2 IFail=1 DXMaxC= 5.35D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10059491 RMS(Int)=  0.00437453
 Iteration  2 RMS(Cart)=  0.00718267 RMS(Int)=  0.00022519
 Iteration  3 RMS(Cart)=  0.00005012 RMS(Int)=  0.00022438
 New curvilinear step failed, DQL= 4.23D-08 SP=-1.94D-01.
 ITry= 3 IFail=1 DXMaxC= 5.06D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09557661 RMS(Int)=  0.00388903
 Iteration  2 RMS(Cart)=  0.00636536 RMS(Int)=  0.00023385
 Iteration  3 RMS(Cart)=  0.00003989 RMS(Int)=  0.00023326
 New curvilinear step failed, DQL= 3.69D-08 SP=-2.32D-01.
 ITry= 4 IFail=1 DXMaxC= 4.77D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09058896 RMS(Int)=  0.00343368
 Iteration  2 RMS(Cart)=  0.00560087 RMS(Int)=  0.00024316
 Iteration  3 RMS(Cart)=  0.00003136 RMS(Int)=  0.00024272
 New curvilinear step failed, DQL= 3.14D-08 SP=-2.62D-01.
 ITry= 5 IFail=1 DXMaxC= 4.48D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08564137 RMS(Int)=  0.00300909
 Iteration  2 RMS(Cart)=  0.00488971 RMS(Int)=  0.00025279
 Iteration  3 RMS(Cart)=  0.00002432 RMS(Int)=  0.00025247
 New curvilinear step failed, DQL= 2.59D-08 SP=-2.84D-01.
 ITry= 6 IFail=1 DXMaxC= 4.20D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08074528 RMS(Int)=  0.00261596
 Iteration  2 RMS(Cart)=  0.00423250 RMS(Int)=  0.00026250
 Iteration  3 RMS(Cart)=  0.00001860 RMS(Int)=  0.00026226
 New curvilinear step failed, DQL= 2.10D-08 SP=-3.33D-01.
 ITry= 7 IFail=1 DXMaxC= 3.91D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07591474 RMS(Int)=  0.00225510
 Iteration  2 RMS(Cart)=  0.00363016 RMS(Int)=  0.00027210
 Iteration  3 RMS(Cart)=  0.00001405 RMS(Int)=  0.00027192
 New curvilinear step failed, DQL= 1.69D-08 SP=-3.63D-01.
 ITry= 8 IFail=1 DXMaxC= 3.62D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07116710 RMS(Int)=  0.00192750
 Iteration  2 RMS(Cart)=  0.00308393 RMS(Int)=  0.00028141
 Iteration  3 RMS(Cart)=  0.00001059 RMS(Int)=  0.00028129
 New curvilinear step failed, DQL= 1.30D-08 SP=-4.38D-01.
 ITry= 9 IFail=1 DXMaxC= 3.33D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06652413 RMS(Int)=  0.00163437
 Iteration  2 RMS(Cart)=  0.00259553 RMS(Int)=  0.00029032
 Iteration  3 RMS(Cart)=  0.00000820 RMS(Int)=  0.00029024
 New curvilinear step failed, DQL= 1.28D-08 SP=-3.58D-01.
 ITry=10 IFail=1 DXMaxC= 3.04D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.02245637 RMS(Int)=  0.02765118 XScale=  5.00172396
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.02244957 RMS(Int)=  0.02078069 XScale=  2.50091459
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.02243649 RMS(Int)=  0.01399260 XScale=  1.66686029
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.02244245 RMS(Int)=  0.00740185 XScale=  1.24929932
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.02260235 RMS(Int)=  0.00206510 XScale=  0.99701978
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00452047 RMS(Int)=  0.00604672 XScale=  1.18935453
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00452325 RMS(Int)=  0.00468584 XScale=  1.13481826
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00452757 RMS(Int)=  0.00330999 XScale=  1.08497910
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00453694 RMS(Int)=  0.00189822 XScale=  1.03926474
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00458245 RMS(Int)=  0.00048865 XScale=  0.99735694
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00091649 RMS(Int)=  0.00157294 XScale=  1.03068612
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00091652 RMS(Int)=  0.00123829 XScale=  1.02229855
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00091706 RMS(Int)=  0.00089143 XScale=  1.01413407
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00091960 RMS(Int)=  0.00053059 XScale=  1.00627314
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00093525 RMS(Int)=  0.00021985 XScale=  0.99901631
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00018792 RMS(Int)=  0.00020573 XScale=  0.99982486
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00000668 RMS(Int)=  0.00020555 XScale=  0.99987191
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00001191 RMS(Int)=  0.00001668 XScale=  5.06265774
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00001190 RMS(Int)=  0.00001270 XScale=  2.53177464
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00001189 RMS(Int)=  0.00000883 XScale=  1.68815578
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00001187 RMS(Int)=  0.00000528 XScale=  1.26634759
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00001185 RMS(Int)=  0.00000334 XScale=  1.01323818
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000039 RMS(Int)=  0.00000333 XScale=  1.01326070
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20993  -0.00002  -0.00002   0.00000   0.00000  -5.20993
    Y1       -5.52919  -0.00042   0.00000   0.00000  -0.00002  -5.52921
    Z1        5.76084   0.00033   0.00000   0.00000   0.00000   5.76084
    X8       -3.00085  -0.00054   0.00002   0.00000   0.00000  -3.00085
    Y8        7.49963   0.00040  -0.00002   0.00000   0.00002   7.49965
    Z8        5.36565   0.00008   0.00000   0.00000   0.00000   5.36565
   X15       10.88574   0.00026   0.00000   0.00000   0.00000  10.88575
   Y15        0.42123   0.00008   0.00002   0.00000   0.00000   0.42123
   Z15        4.21897   0.00014   0.00000   0.00000   0.00000   4.21897
    R1        2.92629   0.00002  -0.00196  -0.00097  -0.00303   2.92325
    R2        2.06829   0.00017  -0.00038   0.00029  -0.00010   2.06818
    R3        2.07375  -0.00019  -0.00022  -0.00019  -0.00051   2.07325
    R4        2.07167  -0.00012   0.00073  -0.00035   0.00029   2.07196
    R5        2.84665   0.00004  -0.00235  -0.00009  -0.00239   2.84426
    R6        2.07578   0.00015   0.00036   0.00109   0.00138   2.07716
    R7        2.07555  -0.00008   0.00130  -0.00041   0.00081   2.07636
    R8        2.61817  -0.00010  -0.00159  -0.00007  -0.00157   2.61660
    R9        2.65010   0.00021   0.00287   0.00070   0.00355   2.65365
   R10        2.66339  -0.00013  -0.00020   0.00029   0.00015   2.66354
   R11        2.03577   0.00009   0.00086  -0.00020   0.00065   2.03642
   R12        2.58051  -0.00012   0.00034  -0.00059  -0.00029   2.58022
   R13        1.91829  -0.00012  -0.00044  -0.00009  -0.00053   1.91776
   R14        2.54346  -0.00009   0.00087  -0.00063   0.00023   2.54368
   R15        2.03538   0.00005   0.00026   0.00000   0.00026   2.03563
   R16        3.73939  -0.00019   0.00178  -0.00284  -0.00099   3.73839
   R17        2.92033  -0.00048   0.00134  -0.00211  -0.00074   2.91959
   R18        2.07320   0.00003   0.00087  -0.00035   0.00051   2.07371
   R19        2.06750   0.00013   0.00051   0.00021   0.00072   2.06822
   R20        2.07370  -0.00025  -0.00022  -0.00072  -0.00094   2.07275
   R21        2.84464  -0.00027   0.00082  -0.00166  -0.00068   2.84396
   R22        2.07744   0.00009  -0.00073   0.00042  -0.00031   2.07713
   R23        2.07779   0.00005   0.00066  -0.00015   0.00050   2.07829
   R24        2.61626   0.00009   0.00119   0.00020   0.00156   2.61783
   R25        2.65405   0.00012   0.00007   0.00018   0.00032   2.65437
   R26        2.66466  -0.00015  -0.00343  -0.00037  -0.00370   2.66096
   R27        2.03621  -0.00005  -0.00073   0.00018  -0.00055   2.03566
   R28        2.58126   0.00012   0.00195   0.00008   0.00202   2.58329
   R29        1.91820  -0.00005  -0.00033   0.00014  -0.00020   1.91800
   R30        2.54263  -0.00005   0.00044  -0.00003   0.00031   2.54294
   R31        2.03707  -0.00008  -0.00050   0.00010  -0.00041   2.03666
   R32        3.75555  -0.00033  -0.00297  -0.00399  -0.00682   3.74873
   R33        2.91651  -0.00006  -0.00043  -0.00032  -0.00082   2.91569
   R34        2.07316  -0.00005  -0.00026   0.00006  -0.00021   2.07295
   R35        2.07315  -0.00007   0.00029  -0.00001   0.00029   2.07344
   R36        2.06760   0.00014   0.00006   0.00023   0.00028   2.06788
   R37        2.84462  -0.00007   0.00086  -0.00080   0.00021   2.84482
   R38        2.07831  -0.00001  -0.00015   0.00010  -0.00005   2.07826
   R39        2.07810   0.00000   0.00049  -0.00015   0.00034   2.07844
   R40        2.62053  -0.00016  -0.00025  -0.00039  -0.00035   2.62018
   R41        2.65352   0.00014   0.00078   0.00005   0.00074   2.65426
   R42        2.65525   0.00003   0.00089  -0.00032   0.00079   2.65604
   R43        2.03499   0.00003   0.00042  -0.00010   0.00032   2.03531
   R44        2.58212  -0.00018  -0.00003  -0.00036  -0.00052   2.58160
   R45        1.91847  -0.00008  -0.00045  -0.00006  -0.00051   1.91796
   R46        2.54766  -0.00005  -0.00018  -0.00026  -0.00045   2.54721
   R47        2.03846   0.00001  -0.00002   0.00000  -0.00002   2.03844
   R48        3.73601   0.00073   0.00780   0.00490   0.01289   3.74891
   R49        1.84705  -0.00042  -0.00457   0.00067  -0.00391   1.84315
   R50        1.84468   0.00036   0.00084   0.00082   0.00167   1.84635
   R51        3.83337   0.00078  -0.01450   0.01447  -0.00003   3.83334
    A1        1.91652   0.00006  -0.00017   0.00095   0.00081   1.91733
    A2        1.94618   0.00004  -0.00009   0.00088   0.00077   1.94696
    A3        1.94347  -0.00005  -0.00069  -0.00115  -0.00186   1.94161
    A4        1.87332  -0.00008   0.00032  -0.00208  -0.00176   1.87156
    A5        1.88582  -0.00001  -0.00072  -0.00077  -0.00150   1.88432
    A6        1.89619   0.00004   0.00138   0.00210   0.00348   1.89967
    A7        1.96440  -0.00014  -0.00109  -0.00200  -0.00288   1.96152
    A8        1.90722   0.00001  -0.00039   0.00181   0.00141   1.90864
    A9        1.91184   0.00009   0.00158  -0.00171  -0.00020   1.91164
   A10        1.91180   0.00005  -0.00459   0.00293  -0.00166   1.91013
   A11        1.90852   0.00007   0.00334  -0.00148   0.00179   1.91031
   A12        1.85696  -0.00006   0.00119   0.00061   0.00180   1.85875
   A13        2.29480  -0.00026  -0.00106  -0.00134  -0.00227   2.29253
   A14        2.16124   0.00029   0.00031   0.00116   0.00133   2.16256
   A15        1.82683  -0.00003   0.00099   0.00017   0.00115   1.82797
   A16        1.90967  -0.00003   0.00027  -0.00036  -0.00007   1.90961
   A17        2.23780  -0.00003  -0.00047  -0.00102  -0.00142   2.23637
   A18        2.13564   0.00006  -0.00035   0.00144   0.00116   2.13680
   A19        1.91563  -0.00003  -0.00217  -0.00038  -0.00251   1.91312
   A20        2.18007   0.00004   0.00153   0.00063   0.00214   2.18221
   A21        2.18748  -0.00001   0.00065  -0.00025   0.00038   2.18786
   A22        1.90474  -0.00004   0.00109   0.00044   0.00159   1.90633
   A23        2.17439  -0.00001  -0.00046  -0.00103  -0.00150   2.17289
   A24        2.20400   0.00005  -0.00064   0.00062  -0.00003   2.20397
   A25        1.86789   0.00012  -0.00035   0.00016  -0.00026   1.86763
   A26        2.09612  -0.00071  -0.00868  -0.00608  -0.01456   2.08157
   A27        2.29546   0.00062   0.00953   0.00615   0.01550   2.31096
   A28        1.94684  -0.00002  -0.00188   0.00100  -0.00087   1.94597
   A29        1.91749  -0.00012   0.00058  -0.00260  -0.00200   1.91548
   A30        1.94468  -0.00011  -0.00207   0.00160  -0.00047   1.94421
   A31        1.87642  -0.00008  -0.00241  -0.00095  -0.00335   1.87307
   A32        1.89866   0.00019   0.00330   0.00197   0.00526   1.90392
   A33        1.87716   0.00015   0.00260  -0.00116   0.00144   1.87861
   A34        1.96361   0.00031   0.00163   0.00086   0.00283   1.96644
   A35        1.91217  -0.00010  -0.00128   0.00028  -0.00117   1.91101
   A36        1.90860  -0.00007  -0.00254   0.00074  -0.00179   1.90681
   A37        1.91378  -0.00023  -0.00222  -0.00212  -0.00445   1.90933
   A38        1.90574  -0.00003   0.00281  -0.00086   0.00187   1.90761
   A39        1.85685   0.00011   0.00157   0.00112   0.00272   1.85957
   A40        2.29384  -0.00026  -0.00510  -0.00267  -0.00753   2.28631
   A41        2.16191   0.00026   0.00613   0.00151   0.00741   2.16932
   A42        1.82730   0.00000  -0.00097   0.00119   0.00020   1.82750
   A43        1.90958   0.00002   0.00102  -0.00046   0.00053   1.91011
   A44        2.23391   0.00004   0.00182  -0.00012   0.00180   2.23571
   A45        2.13969  -0.00005  -0.00315   0.00056  -0.00248   2.13721
   A46        1.91423  -0.00011   0.00002  -0.00168  -0.00156   1.91266
   A47        2.18202   0.00017  -0.00011   0.00221   0.00205   2.18407
   A48        2.18693  -0.00006   0.00009  -0.00055  -0.00050   2.18643
   A49        1.90512   0.00004  -0.00104   0.00130   0.00027   1.90539
   A50        2.17296   0.00001   0.00200  -0.00130   0.00080   2.17376
   A51        2.20507  -0.00005  -0.00121   0.00008  -0.00104   2.20403
   A52        1.86854   0.00005   0.00084  -0.00036   0.00054   1.86909
   A53        2.07282   0.00012   0.00222  -0.00053   0.00234   2.07515
   A54        2.33517  -0.00016  -0.00128   0.00181   0.00076   2.33593
   A55        1.94620   0.00003   0.00013   0.00086   0.00099   1.94719
   A56        1.94675  -0.00002  -0.00027  -0.00020  -0.00048   1.94627
   A57        1.91583   0.00005   0.00116  -0.00036   0.00080   1.91664
   A58        1.89843  -0.00002  -0.00105   0.00002  -0.00102   1.89741
   A59        1.87734  -0.00003   0.00004  -0.00033  -0.00029   1.87705
   A60        1.87667  -0.00002  -0.00002  -0.00002  -0.00004   1.87662
   A61        1.97220  -0.00023  -0.00053  -0.00183  -0.00198   1.97021
   A62        1.90865   0.00003  -0.00015   0.00022  -0.00005   1.90860
   A63        1.90996   0.00009  -0.00036   0.00103   0.00058   1.91054
   A64        1.90594   0.00008   0.00123  -0.00025   0.00087   1.90680
   A65        1.90746   0.00006   0.00018   0.00013   0.00019   1.90765
   A66        1.85602  -0.00003  -0.00037   0.00087   0.00055   1.85657
   A67        2.30086   0.00008   0.00173  -0.00042   0.00178   2.30264
   A68        2.15297  -0.00013  -0.00137   0.00030  -0.00153   2.15144
   A69        1.82933   0.00005  -0.00035   0.00013  -0.00024   1.82910
   A70        1.90665  -0.00003   0.00119   0.00003   0.00114   1.90779
   A71        2.24203  -0.00001  -0.00065  -0.00018  -0.00075   2.24128
   A72        2.13449   0.00004  -0.00061   0.00016  -0.00038   2.13411
   A73        1.91366  -0.00008  -0.00084  -0.00034  -0.00106   1.91260
   A74        2.18447  -0.00001   0.00018  -0.00048  -0.00029   2.18418
   A75        2.18497   0.00009   0.00061   0.00080   0.00141   2.18638
   A76        1.90118   0.00009   0.00169   0.00029   0.00212   1.90330
   A77        2.17046   0.00006   0.00018   0.00050   0.00061   2.17107
   A78        2.21151  -0.00015  -0.00189  -0.00076  -0.00271   2.20880
   A79        1.87394  -0.00002  -0.00178  -0.00013  -0.00195   1.87199
   A80        2.16279   0.00013  -0.00468  -0.00352  -0.00746   2.15533
   A81        2.24646  -0.00011   0.00637   0.00365   0.00941   2.25587
   A82        1.97118  -0.00027   0.00267  -0.00162   0.00263   1.97381
   A83        2.15844   0.00042   0.00251   0.00205   0.00613   2.16457
   A84        2.14632  -0.00015  -0.00790   0.00011  -0.00622   2.14010
   A85        2.51208   0.00074   0.00987   0.00830   0.01833   2.53041
   A86        1.73819  -0.00029  -0.00373  -0.00549  -0.00928   1.72891
   A87        1.57718  -0.00004  -0.00362  -0.00347  -0.00688   1.57030
   A88        1.70158  -0.00016  -0.00516  -0.00018  -0.00506   1.69652
   A89        1.55702   0.00010   0.01074   0.00218   0.01269   1.56971
   A90        2.65222   0.00014  -0.00331   0.00591   0.00228   2.65450
    D1       -3.13138  -0.00004  -0.00108   0.01258   0.01149  -3.11989
    D2        1.02376  -0.00001   0.00564   0.00891   0.01454   1.03830
    D3       -1.00423   0.00001   0.00354   0.00812   0.01169  -0.99254
    D4        1.07772  -0.00001  -0.00131   0.01400   0.01267   1.09040
    D5       -1.05033   0.00002   0.00541   0.01033   0.01572  -1.03460
    D6       -3.07831   0.00004   0.00331   0.00954   0.01287  -3.06545
    D7       -1.04343  -0.00005  -0.00254   0.01151   0.00897  -1.03446
    D8        3.11171  -0.00002   0.00418   0.00784   0.01202   3.12373
    D9        1.08372   0.00001   0.00208   0.00704   0.00917   1.09289
   D10       -0.65701   0.00019   0.07621   0.12737   0.20364  -0.45336
   D11        2.45277   0.00038   0.08921   0.12688   0.21616   2.66893
   D12        1.46845   0.00014   0.07190   0.13040   0.20234   1.67079
   D13       -1.70496   0.00033   0.08491   0.12991   0.21485  -1.49011
   D14       -2.78604   0.00013   0.07259   0.13196   0.20458  -2.58146
   D15        0.32374   0.00032   0.08560   0.13146   0.21709   0.54083
   D16        3.10813   0.00009  -0.00325   0.00711   0.00385   3.11198
   D17       -0.02069   0.00015   0.01955   0.00177   0.02134   0.00064
   D18       -0.00615  -0.00008  -0.01446   0.00752  -0.00690  -0.01305
   D19       -3.13497  -0.00002   0.00834   0.00217   0.01058  -3.12439
   D20       -3.11031  -0.00007   0.00070  -0.00177  -0.00120  -3.11151
   D21        0.03478  -0.00009  -0.00284  -0.00418  -0.00709   0.02769
   D22        0.00665   0.00008   0.01067  -0.00219   0.00845   0.01510
   D23       -3.13145   0.00006   0.00713  -0.00459   0.00256  -3.12888
   D24        0.00353   0.00006   0.01325  -0.01025   0.00296   0.00649
   D25       -2.93159  -0.00017   0.00988  -0.01216  -0.00231  -2.93390
   D26        3.13324   0.00000  -0.00810  -0.00530  -0.01335   3.11989
   D27        0.19812  -0.00023  -0.01147  -0.00721  -0.01863   0.17949
   D28       -0.00471  -0.00004  -0.00276  -0.00419  -0.00695  -0.01166
   D29        3.12559  -0.00001   0.00169  -0.00061   0.00115   3.12674
   D30        3.13336  -0.00002   0.00079  -0.00177  -0.00103   3.13233
   D31       -0.01952   0.00001   0.00525   0.00181   0.00707  -0.01245
   D32        0.00074  -0.00001  -0.00630   0.00872   0.00246   0.00320
   D33        2.90317   0.00003  -0.00567   0.00876   0.00326   2.90643
   D34       -3.12932  -0.00004  -0.01086   0.00507  -0.00581  -3.13513
   D35       -0.22689  -0.00001  -0.01023   0.00512  -0.00501  -0.23190
   D36        0.56879   0.00017   0.00640  -0.03393  -0.02770   0.54108
   D37        2.61379   0.00005  -0.00080  -0.03579  -0.03646   2.57733
   D38       -0.98738   0.00007  -0.00714  -0.03275  -0.03973  -1.02711
   D39       -2.30790   0.00001   0.00435  -0.03495  -0.03080  -2.33871
   D40       -0.26290  -0.00011  -0.00285  -0.03681  -0.03956  -0.30246
   D41        2.41911  -0.00008  -0.00919  -0.03377  -0.04283   2.37629
   D42       -1.06646  -0.00004  -0.01654  -0.00161  -0.01813  -1.08459
   D43        1.06711  -0.00020  -0.01919  -0.00354  -0.02273   1.04438
   D44        3.09594  -0.00016  -0.01948  -0.00161  -0.02114   3.07480
   D45        3.13773   0.00015  -0.01277   0.00064  -0.01211   3.12562
   D46       -1.01189  -0.00001  -0.01543  -0.00129  -0.01670  -1.02859
   D47        1.01695   0.00003  -0.01572   0.00064  -0.01511   1.00184
   D48        1.05918   0.00011  -0.01509   0.00276  -0.01230   1.04687
   D49       -3.09044  -0.00005  -0.01775   0.00084  -0.01690  -3.10734
   D50       -1.06160  -0.00001  -0.01804   0.00277  -0.01531  -1.07691
   D51        0.07714   0.00003   0.03832  -0.04365  -0.00541   0.07172
   D52       -3.04345  -0.00010   0.03304  -0.04557  -0.01265  -3.05610
   D53       -2.05552   0.00011   0.04046  -0.04308  -0.00267  -2.05820
   D54        1.10707  -0.00002   0.03517  -0.04500  -0.00990   1.09717
   D55        2.19955   0.00013   0.03826  -0.04274  -0.00449   2.19505
   D56       -0.92104   0.00000   0.03297  -0.04466  -0.01172  -0.93277
   D57       -3.12183  -0.00006   0.00847  -0.01463  -0.00632  -3.12814
   D58        0.02258  -0.00023  -0.02102  -0.00644  -0.02751  -0.00492
   D59        0.00173   0.00005   0.01306  -0.01297  -0.00005   0.00168
   D60       -3.13704  -0.00011  -0.01643  -0.00478  -0.02124   3.12490
   D61        3.12202   0.00000  -0.00386   0.00733   0.00365   3.12567
   D62       -0.02438   0.00002  -0.00241   0.00408   0.00172  -0.02266
   D63       -0.00329  -0.00010  -0.00790   0.00588  -0.00188  -0.00517
   D64        3.13349  -0.00008  -0.00645   0.00264  -0.00381   3.12968
   D65        0.00042   0.00001  -0.01372   0.01560   0.00197   0.00239
   D66        3.03505   0.00003   0.01390   0.02310   0.03691   3.07195
   D67        3.13938   0.00016   0.01375   0.00793   0.02174  -3.12207
   D68       -0.10918   0.00019   0.04137   0.01544   0.05668  -0.05250
   D69        0.00370   0.00010  -0.00042   0.00372   0.00321   0.00691
   D70       -3.12855  -0.00002   0.00247  -0.00536  -0.00304  -3.13160
   D71       -3.13307   0.00008  -0.00189   0.00697   0.00514  -3.12793
   D72        0.01786  -0.00004   0.00101  -0.00211  -0.00112   0.01675
   D73       -0.00251  -0.00007   0.00852  -0.01165  -0.00314  -0.00565
   D74       -3.01408  -0.00013  -0.02472  -0.02053  -0.04570  -3.05978
   D75        3.12953   0.00005   0.00549  -0.00237   0.00326   3.13279
   D76        0.11796   0.00000  -0.02774  -0.01125  -0.03930   0.07866
   D77       -0.22927  -0.00022  -0.02188   0.02819   0.00620  -0.22308
   D78       -2.28486  -0.00004  -0.01499   0.03172   0.01642  -2.26844
   D79        1.33346  -0.00017  -0.01318   0.02508   0.01184   1.34530
   D80        2.77045  -0.00016   0.01472   0.03791   0.05256   2.82300
   D81        0.71486   0.00001   0.02161   0.04144   0.06278   0.77764
   D82       -1.95001  -0.00012   0.02342   0.03480   0.05820  -1.89180
   D83       -1.06238   0.00000   0.00321  -0.00140   0.00181  -1.06057
   D84        3.09397   0.00002   0.00210   0.00001   0.00208   3.09605
   D85        1.06735  -0.00001   0.00283  -0.00174   0.00112   1.06848
   D86        1.06398  -0.00001   0.00177  -0.00091   0.00085   1.06483
   D87       -1.06285   0.00002   0.00065   0.00050   0.00112  -1.06173
   D88       -3.08947  -0.00002   0.00138  -0.00125   0.00016  -3.08930
   D89       -3.14103  -0.00001   0.00232  -0.00129   0.00102  -3.14001
   D90        1.01531   0.00002   0.00120   0.00011   0.00129   1.01660
   D91       -1.01130  -0.00002   0.00193  -0.00164   0.00033  -1.01096
   D92       -0.02835   0.00010   0.02893   0.01718   0.04614   0.01779
   D93        3.12101   0.00005   0.02521   0.01579   0.04105  -3.12113
   D94        2.10001   0.00005   0.02927   0.01604   0.04535   2.14536
   D95       -1.03381   0.00000   0.02555   0.01465   0.04026  -0.99355
   D96       -2.15949   0.00009   0.02962   0.01702   0.04660  -2.11289
   D97        0.98987   0.00005   0.02590   0.01563   0.04151   1.03138
   D98       -3.13420  -0.00003  -0.00548   0.00112  -0.00432  -3.13852
   D99        0.01205  -0.00002  -0.00577  -0.00025  -0.00603   0.00602
   D100       0.00069   0.00001  -0.00227   0.00232   0.00008   0.00076
   D101      -3.13625   0.00002  -0.00256   0.00095  -0.00164  -3.13789
   D102       3.13685  -0.00012   0.00012   0.00273   0.00280   3.13966
   D103      -0.01809   0.00005   0.00751   0.00124   0.00873  -0.00936
   D104       0.00125  -0.00016  -0.00276   0.00166  -0.00112   0.00012
   D105       3.12949   0.00001   0.00463   0.00017   0.00480   3.13429
   D106      -0.00238   0.00015   0.00652  -0.00550   0.00100  -0.00138
   D107       3.13858   0.00011   0.00078  -0.00155  -0.00090   3.13768
   D108       3.13489   0.00014   0.00679  -0.00423   0.00259   3.13748
   D109      -0.00733   0.00009   0.00105  -0.00029   0.00069  -0.00664
   D110      -0.00279   0.00026   0.00697  -0.00518   0.00179  -0.00100
   D111       3.13151   0.00012   0.00519  -0.00112   0.00407   3.13559
   D112      -3.13103   0.00009  -0.00044  -0.00368  -0.00413  -3.13516
   D113       0.00327  -0.00005  -0.00222   0.00038  -0.00185   0.00143
   D114       0.00314  -0.00025  -0.00820   0.00648  -0.00170   0.00144
   D115      -3.13778  -0.00020  -0.00189   0.00229   0.00035  -3.13743
   D116      -3.13095  -0.00010  -0.00638   0.00229  -0.00406  -3.13500
   D117       0.01132  -0.00006  -0.00007  -0.00190  -0.00201   0.00931
   D118      -1.51903  -0.00030   0.01662  -0.00228   0.01424  -1.50478
   D119       1.06597   0.00030   0.02319   0.00423   0.02765   1.09362
   D120       2.85593   0.00028   0.03499   0.01195   0.04702   2.90296
   D121       1.62179  -0.00035   0.00951   0.00255   0.01190   1.63369
   D122      -2.07639   0.00025   0.01607   0.00906   0.02531  -2.05109
   D123      -0.28644   0.00023   0.02788   0.01677   0.04468  -0.24175
   D124      -0.44525   0.00037  -0.01397  -0.00146  -0.01542  -0.46067
   D125      -2.95734  -0.00037  -0.02391  -0.00980  -0.03375  -2.99109
   D126       1.50074  -0.00027  -0.03195  -0.01643  -0.04852   1.45222
   D127       2.83468   0.00038  -0.03594  -0.00650  -0.04233   2.79235
   D128       0.32258  -0.00036  -0.04587  -0.01484  -0.06065   0.26193
   D129      -1.50252  -0.00027  -0.05392  -0.02148  -0.07542  -1.57794
         Item               Value     Threshold  Converged?
 Maximum Force            0.000777     0.000450     NO 
 RMS     Force            0.000170     0.000300     YES
 Maximum Displacement     0.563248     0.001800     NO 
 RMS     Displacement     0.111194     0.001200     NO 
 Predicted change in Energy=-2.939871D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756976   -2.925930    3.048505
      2          6           0       -2.001344   -3.947614    2.166382
      3          6           0       -1.039224   -3.284735    1.217544
      4          6           0       -1.030699   -2.017028    0.660686
      5          7           0        0.119523   -3.901671    0.718931
      6          6           0        0.795079   -3.027551   -0.083462
      7          7           0        0.117492   -1.865985   -0.142742
      8          6           0       -1.587980    3.968646    2.839381
      9          6           0       -0.669847    4.664254    1.809757
     10          6           0       -0.061249    3.698121    0.829404
     11          6           0       -0.247792    2.335800    0.661110
     12          7           0        0.885569    4.051621   -0.146076
     13          6           0        1.247980    2.941389   -0.856552
     14          7           0        0.569184    1.877208   -0.390103
     15          6           0        5.760488    0.222904    2.232582
     16          6           0        5.998467   -0.186423    0.764110
     17          6           0        4.724400   -0.274438   -0.032937
     18          6           0        3.400833   -0.039410    0.306801
     19          7           0        4.686111   -0.651749   -1.385343
     20          6           0        3.393576   -0.640299   -1.827517
     21          7           0        2.585165   -0.270753   -0.814200
     22          1           0       -3.426834   -3.451956    3.735801
     23          1           0       -3.375981   -2.251472    2.443857
     24          1           0       -2.060969   -2.326480    3.647176
     25          1           0       -2.727481   -4.542705    1.594717
     26          1           0       -1.455289   -4.653390    2.807464
     27          1           0       -1.743518   -1.221881    0.805296
     28          1           0        0.409123   -4.851808    0.926932
     29          1           0        1.724837   -3.249167   -0.580274
     30          1           0       -2.441734    3.481016    2.352015
     31          1           0       -1.990631    4.710276    3.536296
     32          1           0       -1.037609    3.224249    3.427644
     33          1           0       -1.243031    5.426423    1.263197
     34          1           0        0.132485    5.196858    2.340908
     35          1           0       -0.887608    1.677881    1.225191
     36          1           0        1.240731    4.989431   -0.302650
     37          1           0        1.967910    2.937094   -1.658573
     38          1           0        5.290136    1.211296    2.304494
     39          1           0        5.129553   -0.506142    2.756317
     40          1           0        6.716160    0.272926    2.763266
     41          1           0        6.512075   -1.158465    0.735341
     42          1           0        6.676341    0.536655    0.287308
     43          1           0        2.998930    0.273702    1.255719
     44          1           0        5.496167   -0.889493   -1.948723
     45          1           0        3.091476   -0.886519   -2.833350
     46          8           0       -1.183656    0.091294   -1.724050
     47          1           0       -1.706520   -0.672105   -2.032504
     48          1           0       -1.567377    0.950254   -1.987798
     49         29           0        0.612180   -0.064569   -0.793697
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.546919   0.000000
     3  C    2.536105   1.505116   0.000000
     4  C    3.083474   2.633711   1.384646   0.000000
     5  N    3.827954   2.568131   1.404251   2.208683   0.000000
     6  C    4.736734   3.705172   2.263500   2.215487   1.365393
     7  N    4.423811   3.762273   2.280619   1.409487   2.210543
     8  C    6.996103   7.955562   7.452718   6.394182   8.327890
     9  C    7.968783   8.721487   7.979572   6.788969   8.671106
    10  C    7.487951   8.000546   7.061683   5.799244   7.602745
    11  C    6.299322   6.694929   5.703191   4.422675   6.248544
    12  N    8.494687   8.813029   7.706257   6.414940   8.036786
    13  C    8.106453   8.194790   6.949661   5.663946   7.112175
    14  N    6.779196   6.860888   5.640670   4.339223   5.901491
    15  C    9.117460   8.811563   7.718155   7.321775   7.150088
    16  C    9.454161   8.950414   7.702872   7.264365   6.954646
    17  C    8.514499   7.972757   6.621553   6.053008   5.909909
    18  C    7.332636   6.922110   5.574558   4.865664   5.084674
    19  N    8.957146   8.258301   6.818145   6.223516   5.986961
    20  C    8.174900   7.482962   5.992926   5.259349   5.276398
    21  N    7.106963   6.590845   5.133056   4.277761   4.649027
    22  H    1.094436   2.177332   3.474228   4.154132   4.677649
    23  H    1.097114   2.200799   2.834062   2.955505   4.232856
    24  H    1.096436   2.196447   2.804518   3.174325   3.976228
    25  H    2.174472   1.099185   2.138915   3.182849   3.046859
    26  H    2.176375   1.098764   2.138731   3.426271   2.721595
    27  H    2.993805   3.057556   2.218410   1.077627   3.264912
    28  H    4.270159   2.857298   2.153574   3.190604   1.014836
    29  H    5.775740   4.681492   3.297492   3.263607   2.165809
    30  H    6.452398   7.443988   7.002103   5.922846   7.983174
    31  H    7.690050   8.765605   8.378662   7.378836   9.303544
    32  H    6.397240   7.345419   6.873966   5.926811   7.710695
    33  H    8.674166   9.447929   8.713661   7.470815   9.442782
    34  H    8.650397   9.391755   8.635523   7.497753   9.241981
    35  H    5.292834   5.811406   4.964937   3.740520   5.692277
    36  H    9.479707   9.822319   8.716135   7.428182   9.019559
    37  H    8.880100   8.819549   7.485055   6.238104   7.472467
    38  H    9.078888   8.933035   7.839423   7.285407   7.442560
    39  H    8.254580   7.939864   6.938459   6.680057   6.385998
    40  H   10.002717   9.703819   8.671343   8.347368   8.069832
    41  H    9.715450   9.072240   7.859749   7.591848   6.956305
    42  H   10.421188   9.946949   8.660156   8.127679   7.929496
    43  H    6.825114   6.606932   5.382436   4.673267   5.100282
    44  H    9.860717   9.082888   7.646814   7.119012   6.715497
    45  H    8.541651   7.765593   6.262896   5.520749   5.526513
    46  O    5.861421   5.667173   4.480113   3.186751   4.859033
    47  H    5.656840   5.333529   4.223025   3.085259   4.618975
    48  H    6.465624   6.436975   5.337443   4.013384   5.806306
    49  Cu   5.856715   5.538105   4.140253   2.937070   4.153806
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.346059   0.000000
     8  C    7.947877   6.770865   0.000000
     9  C    8.055691   6.861208   1.544981   0.000000
    10  C    6.841147   5.651221   2.538523   1.504957   0.000000
    11  C    5.514300   4.293554   3.034329   2.630441   1.385294
    12  N    7.080027   5.967246   3.877922   2.572920   1.404631
    13  C    6.035812   4.989827   4.770519   3.708845   2.264768
    14  N    4.919525   3.778454   4.411012   3.760612   2.280431
    15  C    6.370620   6.469083   8.270355   7.826467   6.923776
    16  C    5.988792   6.182976   8.895253   8.311971   7.198202
    17  C    4.798098   4.875314   8.130198   7.542155   6.279116
    18  C    3.983873   3.784019   6.882349   6.399513   5.121354
    19  N    4.741251   4.887813   8.863439   8.194805   6.809104
    20  C    3.936100   3.882461   8.236395   7.607854   6.149548
    21  N    3.367242   3.014139   6.981139   6.467964   5.045484
    22  H    5.708892   5.488228   7.697421   8.785414   8.420090
    23  H    4.938359   4.363880   6.484077   7.453356   6.999398
    24  H    4.750387   4.395592   6.364343   7.360822   6.945109
    25  H    4.185739   4.275215   8.677024   9.436535   8.695155
    26  H    4.008112   4.352812   8.623116   9.403766   8.695045
    27  H    3.239570   2.185636   5.577030   6.066984   5.199715
    28  H    2.120796   3.185026   9.243716   9.617639   8.563413
    29  H    1.077211   2.165222   8.646712   8.606335   7.310411
    30  H    7.666157   6.431476   1.097362   2.198563   2.834111
    31  H    8.985366   7.824750   1.094456   2.174288   3.474801
    32  H    7.400785   6.323955   1.096854   2.196912   2.815792
    33  H    8.799833   7.550292   2.174503   1.099168   2.138180
    34  H    8.599855   7.486822   2.171862   1.099785   2.137380
    35  H    5.165762   3.929434   2.888552   3.050830   2.218307
    36  H    8.032351   6.948667   4.349249   2.866760   2.155036
    37  H    6.279609   5.365758   5.825808   4.687233   3.299496
    38  H    6.623873   6.497298   7.429507   6.905729   6.082559
    39  H    5.762769   5.947645   8.071920   7.827006   6.952213
    40  H    7.352293   7.520788   9.089713   8.645579   7.836138
    41  H    6.070252   6.493251   9.814537   9.307977   8.173364
    42  H    6.886964   6.998294   9.305409   8.562792   7.462162
    43  H    4.189109   3.851837   6.099208   5.748376   4.612276
    44  H    5.490966   5.757191   9.834256   9.109885   7.723281
    45  H    4.173648   4.128354   8.811912   8.155799   6.661408
    46  O    4.041549   2.832749   6.001852   5.802047   4.559509
    47  H    3.950303   2.885060   6.729478   6.656905   5.476889
    48  H    5.003062   3.764866   5.693221   5.387093   4.213765
    49  Cu   3.052400   1.978272   5.857199   5.548273   4.152806
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.209095   0.000000
    13  C    2.215258   1.367017   0.000000
    14  N    1.408120   2.210819   1.345667   0.000000
    15  C    6.559976   6.639423   6.107016   6.046887   0.000000
    16  C    6.737060   6.703073   5.914126   5.921816   1.542917
    17  C    5.658422   5.784826   4.806805   4.692864   2.540355
    18  C    4.368022   4.823711   3.856595   3.489604   3.057027
    19  N    6.120197   6.172649   5.001100   4.933074   3.874105
    20  C    5.320713   5.579557   4.286588   4.047369   4.778263
    21  N    4.122658   4.692328   3.479614   2.976202   4.428234
    22  H    7.284103   9.485224   9.155242   7.835256  10.008554
    23  H    5.831537   8.037260   7.696722   6.375081   9.467959
    24  H    5.825895   7.984424   7.680049   6.394398   8.347193
    25  H    7.371181   9.484036   8.821829   7.484838   9.755179
    26  H    7.410375   9.485791   8.855130   7.547955   8.727896
    27  H    3.862005   5.968838   5.389213   4.047459   7.773973
    28  H    7.222458   8.980501   8.038558   6.858561   7.489628
    29  H    6.051790   7.361685   6.215039   5.258463   6.021123
    30  H    2.997343   4.199642   4.919359   4.376875   8.826438
    31  H    4.116105   4.718709   5.737132   5.476818   9.050748
    32  H    3.011123   4.141815   4.863976   4.355627   7.526644
    33  H    3.302266   2.899495   4.107782   4.314446   8.778702
    34  H    3.339459   2.839682   4.068811   4.320787   7.511749
    35  H    1.077223   3.264839   3.238957   2.184295   6.879606
    36  H    3.191598   1.014960   2.121636   3.185052   7.040979
    37  H    3.263712   2.168244   1.077754   2.165366   6.073843
    38  H    5.885055   5.785582   5.415207   5.476467   1.096960
    39  H    6.432913   6.870844   6.324943   6.031359   1.097217
    40  H    7.561159   7.532503   7.079884   7.092445   1.094274
    41  H    7.609941   7.718774   6.859564   6.767562   2.171357
    42  H    7.163816   6.787919   6.046343   6.289144   2.172859
    43  H    3.891916   4.550165   3.826757   3.344193   2.929684
    44  H    7.085676   6.994409   5.823709   5.861664   4.334813
    45  H    5.809070   6.039262   4.686051   4.468736   5.832505
    46  O    3.406264   4.738764   3.845575   2.835728   7.993335
    47  H    4.293126   5.708864   4.813447   3.791478   8.645705
    48  H    3.267683   4.362036   3.629128   2.824317   8.487536
    49  Cu   2.935606   4.175784   3.073105   1.983743   5.978803
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505416   0.000000
    18  C    2.641676   1.386539   0.000000
    19  N    2.561046   1.404575   2.211391   0.000000
    20  C    3.702431   2.263948   2.217303   1.366124   0.000000
    21  N    3.761490   2.277435   1.405516   2.210279   1.347925
    22  H   10.408216   9.525893   8.367829   9.994357   9.239801
    23  H    9.745064   8.698239   7.442139   9.067482   8.165012
    24  H    8.823063   7.987199   6.798535   8.582195   7.909964
    25  H    9.788221   8.740589   7.713276   8.887162   8.025447
    26  H    8.926789   8.088983   7.150108   8.444498   7.816613
    27  H    7.811031   6.590467   5.301988   6.816457   5.801696
    28  H    7.282383   6.363591   5.700357   6.424932   5.850706
    29  H    5.426942   4.259810   3.728057   4.020431   3.338638
    30  H    9.338552   8.434744   7.121228   9.047307   8.276749
    31  H    9.771815   9.092769   7.877629   9.876879   9.294559
    32  H    8.260355   7.577412   6.331737   8.423133   7.885864
    33  H    9.175643   8.354042   7.235710   8.894586   8.237461
    34  H    8.116388   7.527011   6.499092   8.296183   7.879269
    35  H    7.148864   6.073637   4.709910   6.580912   5.746435
    36  H    7.110801   6.317991   5.506970   6.698192   6.217220
    37  H    5.645454   4.533747   3.843896   4.510329   3.854712
    38  H    2.197302   2.826844   3.020681   4.177401   4.909059
    39  H    2.196843   2.828034   3.034212   4.167876   4.903381
    40  H    2.173179   3.476416   4.138015   4.710316   5.740107
    41  H    1.099767   2.137180   3.334030   2.843978   4.069616
    42  H    1.099861   2.137873   3.325836   2.858510   4.078510
    43  H    3.074186   2.222238   1.077038   3.267759   3.239983
    44  H    2.847118   2.155030   3.193815   1.014943   2.120772
    45  H    4.677869   3.299000   3.267085   2.166727   1.078698
    46  O    7.605982   6.156196   5.015873   5.926298   4.636485
    47  H    8.211198   6.746343   5.653115   6.425338   5.104313
    48  H    8.130623   6.701329   5.561270   6.483478   5.212160
    49  Cu   5.608361   4.187261   2.998052   4.158334   3.022650
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.183319   0.000000
    23  H    7.076260   1.764332   0.000000
    24  H    6.761394   1.772044   1.784057   0.000000
    25  H    7.230260   2.502612   2.528110   3.093295   0.000000
    26  H    6.974899   2.488422   3.096849   2.546856   1.761101
    27  H    4.718571   4.049031   2.531774   3.065485   3.552357
    28  H    5.362160   4.956197   4.836302   4.458515   3.221763
    29  H    3.108993   6.723790   6.013245   5.749349   5.121226
    30  H    7.026408   7.138025   5.808845   5.962335   8.064444
    31  H    8.042101   8.290025   7.181821   7.037981   9.483161
    32  H    6.582764   7.097540   6.034845   5.648545   8.157258
    33  H    7.171366   9.471452   8.055651   8.152294  10.084494
    34  H    6.772379   9.456028   8.233928   7.944696  10.178177
    35  H    4.473974   6.250285   4.808011   4.824696   6.497490
    36  H    5.453323  10.457164   9.015987   8.945664  10.498016
    37  H    3.374056   9.951005   8.503430   8.490468   9.411587
    38  H    4.386296   9.989001   9.333369   8.267854   9.894165
    39  H    4.390661   9.102141   8.688379   7.470667   8.909328
    40  H    5.491718  10.849005  10.407974   9.196532  10.664809
    41  H    4.313900  10.632252  10.093926   9.129081   9.877297
    42  H    4.313113  11.396283  10.652396   9.789118  10.767593
    43  H    2.179954   7.830823   6.958999   6.171109   7.490292
    44  H    3.184951  10.885770   9.993236   9.512587   9.671106
    45  H    2.170826   9.603311   8.458133   8.403475   8.175312
    46  O    3.893960   6.884508   5.259876   5.955282   5.905215
    47  H    4.479276   6.630264   5.031830   5.926328   5.401911
    48  H    4.484618   7.456314   5.758617   6.537090   6.659794
    49  Cu   1.983836   6.950136   5.582986   5.655380   6.075488
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.983341   0.000000
    28  H    2.655522   4.221969   0.000000
    29  H    4.854051   4.249609   2.563442   0.000000
    30  H    8.206648   4.999709   8.921558   8.441209   0.000000
    31  H    9.407233   6.535282  10.198090   9.700701   1.765530
    32  H    7.913045   5.209903   8.577254   8.099360   1.787309
    33  H   10.199630   6.682822  10.415600   9.352674   2.531210
    34  H    9.988297   6.861320  10.151431   9.077678   3.093677
    35  H    6.550636   3.052460   6.663881   5.861773   2.633693
    36  H   10.484528   6.979519   9.952559   8.257478   4.783629
    37  H    9.448768   6.094458   8.353541   6.284237   5.985451
    38  H    8.952557   7.592117   7.904632   6.397577   8.058269
    39  H    7.782186   7.180381   6.671875   5.499920   8.566521
    40  H    9.541651   8.811030   8.331491   6.964030   9.712259
    41  H    8.943549   8.256133   7.136072   5.386978  10.213183
    42  H    9.970514   8.617121   8.289914   6.293055   9.801610
    43  H    6.820866   4.993042   5.752048   4.171906   6.410113
    44  H    9.225560   7.752944   7.060266   4.654422  10.030352
    45  H    8.165853   6.060476   6.087550   3.539232   8.750987
    46  O    6.566615   2.904387   5.830859   4.574521   5.448604
    47  H    6.272084   2.890801   5.541131   4.530390   6.083828
    48  H    7.376172   3.542678   6.787203   5.518599   5.099336
    49  Cu   6.188704   3.073347   5.091115   3.380122   5.638534
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768709   0.000000
    33  H    2.497750   3.094608   0.000000
    34  H    2.484620   2.537972   1.762444   0.000000
    35  H    3.969041   2.695284   3.765547   3.829963   0.000000
    36  H    5.025648   4.714000   2.968487   2.873958   4.222617
    37  H    6.767635   5.914829   5.004362   4.946834   4.249199
    38  H    8.171277   6.734523   7.844353   6.518236   6.288650
    39  H    8.860949   7.238811   8.833718   7.593910   6.581834
    40  H    9.802849   8.323018   9.599868   8.232148   7.883962
    41  H   10.704367   9.135338  10.187299   9.146974   7.939781
    42  H   10.153396   8.751565   9.358346   8.291973   7.706837
    43  H    7.055490   5.451296   6.674191   5.799276   4.132533
    44  H   10.839511   9.408423   9.778754   9.176802   7.577448
    45  H    9.885561   8.552649   8.684635   8.516810   6.235463
    46  O    7.046804   6.031309   6.114799   6.657544   3.361982
    47  H    7.749986   6.741086   6.947555   7.546748   4.099467
    48  H    6.695709   5.897348   5.541684   6.297688   3.363751
    49  Cu   6.951447   5.599808   6.150091   6.143165   3.059641
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.565035   0.000000
    38  H    6.121208   5.451740   0.000000
    39  H    7.394697   6.429862   1.783122   0.000000
    40  H    7.850196   7.014009   1.767640   1.767573   0.000000
    41  H    8.164626   6.569160   3.093726   2.534015   2.490584
    42  H    7.051321   5.631863   2.538847   3.094508   2.490283
    43  H    5.268575   4.080411   2.688613   2.720203   4.011296
    44  H    7.441777   5.213018   4.748223   4.734846   5.004243
    45  H    6.660067   4.154818   5.969287   5.961780   6.767922
    46  O    5.647104   4.246790   7.706722   7.764485   9.087139
    47  H    6.612993   5.164066   8.444522   8.348189   9.738277
    48  H    5.200015   4.068682   8.094282   8.335262   9.573315
    49  Cu   5.116554   3.405289   5.754120   5.762313   7.072797
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.761008   0.000000
    43  H    3.829371   3.811865   0.000000
    44  H    2.882467   2.902851   4.225833   0.000000
    45  H    4.950759   4.961370   4.251490   2.562248   0.000000
    46  O    8.175254   8.125482   5.138709   6.755180   4.523651
    47  H    8.685783   8.781514   5.817923   7.206454   4.869095
    48  H    8.782923   8.561896   5.641745   7.299305   5.078740
    49  Cu   6.192199   6.189030   3.164034   5.086051   3.314015
                   46         47         48         49
    46  O    0.000000
    47  H    0.975351   0.000000
    48  H    0.977045   1.628928   0.000000
    49  Cu   2.028516   2.698168   2.684439   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.094357    0.984907    1.796769
      2          6           0       -5.166813   -0.406374    1.124425
      3          6           0       -3.884225   -0.773884    0.427804
      4          6           0       -2.882052    0.010681   -0.117494
      5          7           0       -3.455534   -2.095114    0.221663
      6          6           0       -2.240802   -2.090831   -0.401802
      7          7           0       -1.862227   -0.818730   -0.626110
      8          6           0        0.661552    4.961514    1.836396
      9          6           0        1.950731    4.633414    1.050691
     10          6           0        1.833893    3.365931    0.247739
     11          6           0        0.760886    2.513090    0.046841
     12          7           0        2.889335    2.787986   -0.476836
     13          6           0        2.458138    1.637080   -1.075351
     14          7           0        1.160017    1.443939   -0.778032
     15          6           0        3.083858   -2.858512    3.010450
     16          6           0        3.192065   -3.564004    1.642544
     17          6           0        2.391848   -2.880230    0.566262
     18          6           0        1.603948   -1.739401    0.580867
     19          7           0        2.316078   -3.351704   -0.754648
     20          6           0        1.516668   -2.524125   -1.491094
     21          7           0        1.065899   -1.529765   -0.700551
     22          1           0       -6.037768    1.200269    2.308027
     23          1           0       -4.935308    1.781238    1.059057
     24          1           0       -4.289774    1.025346    2.540533
     25          1           0       -5.993173   -0.418202    0.399720
     26          1           0       -5.403801   -1.167734    1.880368
     27          1           0       -2.822422    1.086158   -0.150261
     28          1           0       -3.971214   -2.924579    0.497260
     29          1           0       -1.685742   -2.976439   -0.662551
     30          1           0       -0.188563    5.127929    1.162739
     31          1           0        0.804191    5.880106    2.414044
     32          1           0        0.408493    4.161002    2.542250
     33          1           0        2.194187    5.469393    0.379841
     34          1           0        2.790874    4.541690    1.754446
     35          1           0       -0.236293    2.594031    0.446205
     36          1           0        3.826564    3.170723   -0.549340
     37          1           0        3.075334    0.996151   -1.683490
     38          1           0        3.458373   -1.828526    2.963654
     39          1           0        2.048458   -2.840470    3.373089
     40          1           0        3.683588   -3.394225    3.752589
     41          1           0        2.851651   -4.605073    1.741436
     42          1           0        4.247507   -3.610641    1.336669
     43          1           0        1.399927   -1.077492    1.405648
     44          1           0        2.788988   -4.177129   -1.108398
     45          1           0        1.298712   -2.661013   -2.538637
     46          8           0       -1.091903    1.178916   -2.480962
     47          1           0       -1.943008    0.953973   -2.900878
     48          1           0       -0.696352    2.000201   -2.832596
     49         29           0       -0.132593   -0.014132   -1.150083
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1920393      0.1758902      0.1184075
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2223.9477196479 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13223 LenP2D=   51944.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.49D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999738   -0.002848    0.000861    0.022697 Ang=  -2.62 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.59047720     A.U. after   17 cycles
            NFock= 17  Conv=0.53D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13223 LenP2D=   51944.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000493176    0.000147397   -0.000017488
      3        6           0.000383496   -0.000690915   -0.000174806
      4        6           0.000367273    0.000534197    0.000857922
      5        7          -0.000646006    0.001147915    0.000090166
      6        6          -0.000346390   -0.000023427   -0.000935587
      7        7           0.001175404   -0.000516506    0.000179741
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000447905    0.000252145    0.000231369
     10        6          -0.000166329   -0.001046657    0.000599784
     11        6          -0.000305603    0.000708370    0.000184594
     12        7          -0.000364730   -0.000809104    0.000172952
     13        6          -0.000230736    0.000071632   -0.000026267
     14        7           0.000605647    0.000068921   -0.000995785
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000107188   -0.000024999   -0.000042234
     17        6          -0.000024080   -0.000194251   -0.000107478
     18        6          -0.000098141    0.000125915    0.000311938
     19        7          -0.000335189    0.000375297    0.000177438
     20        6          -0.000603550   -0.000417071   -0.000644270
     21        7           0.000695536   -0.000309678    0.000602536
     22        1          -0.000090976   -0.000027883    0.000006819
     23        1          -0.000065609    0.000041585    0.000038518
     24        1          -0.000135865   -0.000011981    0.000054833
     25        1           0.000020771   -0.000355170    0.000243536
     26        1           0.000045995    0.000194288   -0.000084890
     27        1           0.000043966   -0.000334619   -0.000299722
     28        1           0.000045677   -0.000092364    0.000042686
     29        1           0.000109040    0.000108387    0.000069532
     30        1           0.000227254   -0.000197378    0.000134276
     31        1           0.000118563   -0.000023519   -0.000025303
     32        1          -0.000174600   -0.000065545    0.000037855
     33        1          -0.000093611    0.000336446    0.000061777
     34        1          -0.000102172    0.000118408   -0.000322997
     35        1          -0.000473233    0.000223384    0.000134621
     36        1           0.000137929    0.000015259    0.000053543
     37        1           0.000069506    0.000132528   -0.000075727
     38        1           0.000085442    0.000066414   -0.000046767
     39        1           0.000082331    0.000082921   -0.000118914
     40        1           0.000041094    0.000055704    0.000018505
     41        1          -0.000009069    0.000047058   -0.000062706
     42        1          -0.000104044   -0.000034645    0.000048066
     43        1           0.000069274   -0.000052554   -0.000042003
     44        1           0.000048937    0.000041443   -0.000114508
     45        1           0.000080815   -0.000050410   -0.000048634
     46        8           0.000350479    0.001968240    0.000618995
     47        1          -0.000982056   -0.000929074   -0.000489967
     48        1          -0.000153474   -0.000744403   -0.000228821
     49       29           0.001047088    0.000237861    0.000205631
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001968240 RMS     0.000397134

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001408589 RMS     0.000235398
 Search for a local minimum.
 Step number  20 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   19   20
 DE= -3.32D-04 DEPred=-2.94D-04 R= 1.13D+00
 TightC=F SS=  1.41D+00  RLast= 5.77D-01 DXNew= 4.0447D+00 1.7318D+00
 Trust test= 1.13D+00 RLast= 5.77D-01 DXMaxT set to 2.41D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00058   0.00146   0.00230   0.00231   0.00240
     Eigenvalues ---    0.00521   0.00736   0.00848   0.01368   0.01430
     Eigenvalues ---    0.01473   0.01597   0.01745   0.01815   0.01835
     Eigenvalues ---    0.01853   0.01863   0.01881   0.01955   0.01997
     Eigenvalues ---    0.02048   0.02134   0.02153   0.02205   0.02262
     Eigenvalues ---    0.02281   0.02293   0.02803   0.03323   0.03908
     Eigenvalues ---    0.03951   0.04029   0.04163   0.04285   0.04893
     Eigenvalues ---    0.05285   0.05305   0.05322   0.05343   0.05361
     Eigenvalues ---    0.05406   0.05568   0.05577   0.05638   0.06368
     Eigenvalues ---    0.08844   0.09361   0.09383   0.09473   0.09661
     Eigenvalues ---    0.10620   0.11156   0.12709   0.12892   0.13097
     Eigenvalues ---    0.13492   0.13812   0.13996   0.15319   0.15722
     Eigenvalues ---    0.15985   0.15998   0.15999   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16006
     Eigenvalues ---    0.16013   0.16015   0.16022   0.16041   0.16055
     Eigenvalues ---    0.16103   0.16119   0.16411   0.22074   0.22492
     Eigenvalues ---    0.22586   0.22786   0.23128   0.23418   0.23498
     Eigenvalues ---    0.23637   0.24011   0.24696   0.24943   0.25296
     Eigenvalues ---    0.27187   0.27255   0.28067   0.30370   0.31909
     Eigenvalues ---    0.31983   0.32270   0.33691   0.33712   0.33762
     Eigenvalues ---    0.33856   0.33902   0.33944   0.34023   0.34032
     Eigenvalues ---    0.34084   0.34097   0.34164   0.34207   0.34266
     Eigenvalues ---    0.34348   0.34474   0.36146   0.36210   0.36328
     Eigenvalues ---    0.36344   0.36372   0.36447   0.39283   0.39778
     Eigenvalues ---    0.40427   0.42625   0.42841   0.43019   0.45420
     Eigenvalues ---    0.45490   0.45534   0.45548   0.45636   0.46964
     Eigenvalues ---    0.47622   0.49583   0.49727   0.49868   0.53560
     Eigenvalues ---    0.54496   0.54694   0.627381000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19   18   17   16
 RFO step:  Lambda=-3.23596023D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.32907   -0.54947    0.35192   -0.44908    0.31756
 Iteration  1 RMS(Cart)=  0.06225372 RMS(Int)=  0.00214069
 Iteration  2 RMS(Cart)=  0.00363675 RMS(Int)=  0.00012684
 New curvilinear step failed, DQL= 5.71D-05 SP=-1.49D-01.
 ITry= 1 IFail=1 DXMaxC= 3.43D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05897252 RMS(Int)=  0.00192115
 Iteration  2 RMS(Cart)=  0.00325930 RMS(Int)=  0.00011805
 New curvilinear step failed, DQL= 4.55D-05 SP=-1.63D-01.
 ITry= 2 IFail=1 DXMaxC= 3.24D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05570352 RMS(Int)=  0.00171341
 Iteration  2 RMS(Cart)=  0.00290276 RMS(Int)=  0.00010988
 New curvilinear step failed, DQL= 3.58D-05 SP=-1.75D-01.
 ITry= 3 IFail=1 DXMaxC= 3.06D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05245030 RMS(Int)=  0.00151753
 Iteration  2 RMS(Cart)=  0.00256695 RMS(Int)=  0.00010234
 New curvilinear step failed, DQL= 2.78D-05 SP=-1.86D-01.
 ITry= 4 IFail=1 DXMaxC= 2.88D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04921734 RMS(Int)=  0.00133361
 Iteration  2 RMS(Cart)=  0.00225204 RMS(Int)=  0.00009544
 New curvilinear step failed, DQL= 2.12D-05 SP=-1.94D-01.
 ITry= 5 IFail=1 DXMaxC= 2.69D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04601023 RMS(Int)=  0.00116170
 Iteration  2 RMS(Cart)=  0.00195816 RMS(Int)=  0.00008918
 New curvilinear step failed, DQL= 1.59D-05 SP=-2.01D-01.
 ITry= 6 IFail=1 DXMaxC= 2.51D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04283619 RMS(Int)=  0.00100191
 Iteration  2 RMS(Cart)=  0.00168527 RMS(Int)=  0.00008357
 New curvilinear step failed, DQL= 1.17D-05 SP=-2.05D-01.
 ITry= 7 IFail=1 DXMaxC= 2.33D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03970448 RMS(Int)=  0.00085432
 Iteration  2 RMS(Cart)=  0.00143340 RMS(Int)=  0.00007859
 New curvilinear step failed, DQL= 8.35D-06 SP=-2.08D-01.
 ITry= 8 IFail=1 DXMaxC= 2.14D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03662734 RMS(Int)=  0.00071908
 Iteration  2 RMS(Cart)=  0.00120268 RMS(Int)=  0.00007423
 New curvilinear step failed, DQL= 5.82D-06 SP=-2.07D-01.
 ITry= 9 IFail=1 DXMaxC= 1.96D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03362112 RMS(Int)=  0.00059638
 Iteration  2 RMS(Cart)=  0.00099329 RMS(Int)=  0.00007047
 New curvilinear step failed, DQL= 3.92D-06 SP=-2.03D-01.
 ITry=10 IFail=1 DXMaxC= 1.77D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01250584 RMS(Int)=  0.01815710 XScale=  5.00056597
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01250237 RMS(Int)=  0.01362784 XScale=  2.50042069
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01249221 RMS(Int)=  0.00911802 XScale=  1.66688201
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01247745 RMS(Int)=  0.00465443 XScale=  1.24983712
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01247903 RMS(Int)=  0.00079300 XScale=  0.99875435
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00249581 RMS(Int)=  0.00375248 XScale=  1.19009140
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00249451 RMS(Int)=  0.00284964 XScale=  1.13575925
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00249308 RMS(Int)=  0.00194459 XScale=  1.08613418
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00249212 RMS(Int)=  0.00103560 XScale=  1.04064053
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00249911 RMS(Int)=  0.00020933 XScale=  0.99888155
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00049982 RMS(Int)=  0.00084433 XScale=  1.03204068
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00049969 RMS(Int)=  0.00065169 XScale=  1.02360497
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00049970 RMS(Int)=  0.00045794 XScale=  1.01534515
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00050025 RMS(Int)=  0.00026655 XScale=  1.00729330
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00050424 RMS(Int)=  0.00012598 XScale=  0.99957263
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00006835 RMS(Int)=  0.00012150 XScale=  0.99990315
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00000157 RMS(Int)=  0.00012149 XScale=  0.99992240
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000940 RMS(Int)=  0.00001332 XScale=  5.06421876
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20993  -0.00010  -0.00001   0.00000  -0.00010  -5.21003
    Y1       -5.52921   0.00005  -0.00001   0.00000  -0.00015  -5.52935
    Z1        5.76084   0.00010   0.00000   0.00000   0.00001   5.76085
    X8       -3.00085   0.00009   0.00001   0.00000   0.00008  -3.00077
    Y8        7.49965   0.00000   0.00000   0.00000   0.00009   7.49974
    Z8        5.36565   0.00051   0.00000   0.00000  -0.00001   5.36564
   X15       10.88575   0.00020   0.00000   0.00000   0.00002  10.88576
   Y15        0.42123   0.00010   0.00001   0.00000   0.00006   0.42129
   Z15        4.21897  -0.00034   0.00000   0.00000   0.00000   4.21897
    R1        2.92325   0.00006  -0.00061  -0.00130  -0.00186   2.92139
    R2        2.06818   0.00007   0.00008  -0.00004   0.00004   2.06823
    R3        2.07325   0.00004  -0.00002   0.00004   0.00001   2.07325
    R4        2.07196  -0.00006  -0.00017   0.00035   0.00017   2.07213
    R5        2.84426   0.00051  -0.00032   0.00001  -0.00047   2.84378
    R6        2.07716   0.00005   0.00053   0.00008   0.00059   2.07775
    R7        2.07636  -0.00015  -0.00008   0.00049   0.00040   2.07676
    R8        2.61660  -0.00002  -0.00073   0.00017  -0.00079   2.61581
    R9        2.65365  -0.00047   0.00075  -0.00030   0.00051   2.65415
   R10        2.66354   0.00027  -0.00012   0.00057   0.00025   2.66379
   R11        2.03642  -0.00032   0.00003  -0.00054  -0.00051   2.03591
   R12        2.58022   0.00011   0.00000   0.00018   0.00027   2.58049
   R13        1.91776   0.00011  -0.00010   0.00013   0.00004   1.91780
   R14        2.54368  -0.00070  -0.00023  -0.00077  -0.00099   2.54269
   R15        2.03563   0.00004   0.00005   0.00014   0.00019   2.03582
   R16        3.73839  -0.00020  -0.00133  -0.00054  -0.00207   3.73632
   R17        2.91959  -0.00016  -0.00087   0.00025  -0.00050   2.91909
   R18        2.07371  -0.00015   0.00021  -0.00053  -0.00032   2.07339
   R19        2.06822  -0.00008   0.00002   0.00013   0.00015   2.06837
   R20        2.07275  -0.00002  -0.00022  -0.00004  -0.00026   2.07249
   R21        2.84396  -0.00012  -0.00061   0.00045  -0.00018   2.84377
   R22        2.07713   0.00025   0.00033   0.00003   0.00036   2.07749
   R23        2.07829  -0.00017   0.00010  -0.00027  -0.00018   2.07812
   R24        2.61783  -0.00078  -0.00039  -0.00034  -0.00093   2.61690
   R25        2.65437  -0.00026   0.00042  -0.00102  -0.00049   2.65387
   R26        2.66096   0.00098  -0.00074   0.00147   0.00060   2.66156
   R27        2.03566   0.00022  -0.00004   0.00032   0.00028   2.03594
   R28        2.58329  -0.00042   0.00040  -0.00020   0.00035   2.58363
   R29        1.91800   0.00005  -0.00001   0.00000  -0.00001   1.91798
   R30        2.54294  -0.00041   0.00003  -0.00056  -0.00054   2.54241
   R31        2.03666   0.00010   0.00004   0.00009   0.00012   2.03678
   R32        3.74873  -0.00027  -0.00237  -0.00224  -0.00471   3.74402
   R33        2.91569   0.00021  -0.00002   0.00037   0.00033   2.91602
   R34        2.07295   0.00002  -0.00001  -0.00005  -0.00006   2.07290
   R35        2.07344  -0.00016  -0.00004  -0.00031  -0.00034   2.07310
   R36        2.06788   0.00005   0.00014   0.00011   0.00025   2.06813
   R37        2.84482  -0.00010  -0.00018   0.00000  -0.00021   2.84462
   R38        2.07826  -0.00004   0.00001  -0.00017  -0.00017   2.07809
   R39        2.07844  -0.00011   0.00000  -0.00013  -0.00013   2.07831
   R40        2.62018  -0.00032  -0.00039  -0.00040  -0.00079   2.61939
   R41        2.65426   0.00019   0.00025   0.00021   0.00045   2.65472
   R42        2.65604  -0.00016  -0.00002  -0.00046  -0.00050   2.65554
   R43        2.03531  -0.00008   0.00000  -0.00010  -0.00010   2.03521
   R44        2.58160  -0.00004  -0.00007   0.00023   0.00016   2.58176
   R45        1.91796   0.00009  -0.00009   0.00007  -0.00002   1.91794
   R46        2.54721  -0.00005  -0.00011  -0.00024  -0.00035   2.54686
   R47        2.03844   0.00003   0.00002   0.00001   0.00003   2.03848
   R48        3.74891  -0.00034   0.00267  -0.00050   0.00216   3.75107
   R49        1.84315   0.00141  -0.00044   0.00114   0.00071   1.84385
   R50        1.84635  -0.00053   0.00027  -0.00060  -0.00033   1.84601
   R51        3.83334   0.00076   0.00042   0.00378   0.00419   3.83753
    A1        1.91733  -0.00005   0.00041  -0.00075  -0.00033   1.91700
    A2        1.94696   0.00007   0.00045   0.00024   0.00069   1.94764
    A3        1.94161   0.00017  -0.00060   0.00112   0.00052   1.94213
    A4        1.87156  -0.00006  -0.00089  -0.00071  -0.00159   1.86996
    A5        1.88432  -0.00006  -0.00022  -0.00112  -0.00134   1.88298
    A6        1.89967  -0.00008   0.00082   0.00111   0.00193   1.90159
    A7        1.96152   0.00039  -0.00119   0.00126  -0.00032   1.96120
    A8        1.90864  -0.00023   0.00065   0.00009   0.00089   1.90953
    A9        1.91164   0.00003  -0.00032  -0.00007  -0.00031   1.91133
   A10        1.91013   0.00010   0.00104   0.00004   0.00121   1.91134
   A11        1.91031  -0.00028  -0.00034  -0.00082  -0.00104   1.90927
   A12        1.85875  -0.00003   0.00023  -0.00061  -0.00043   1.85832
   A13        2.29253   0.00018  -0.00126   0.00041  -0.00124   2.29129
   A14        2.16256   0.00029   0.00125   0.00030   0.00189   2.16445
   A15        1.82797  -0.00047   0.00008  -0.00072  -0.00060   1.82737
   A16        1.90961   0.00014  -0.00015   0.00066   0.00056   1.91016
   A17        2.23637  -0.00006  -0.00047  -0.00037  -0.00086   2.23551
   A18        2.13680  -0.00007   0.00047  -0.00006   0.00039   2.13720
   A19        1.91312   0.00057  -0.00012   0.00041   0.00023   1.91334
   A20        2.18221  -0.00028   0.00027   0.00014   0.00044   2.18265
   A21        2.18786  -0.00029  -0.00015  -0.00054  -0.00066   2.18719
   A22        1.90633  -0.00030  -0.00033   0.00032  -0.00011   1.90622
   A23        2.17289   0.00022  -0.00008   0.00005   0.00003   2.17292
   A24        2.20397   0.00007   0.00038  -0.00037   0.00007   2.20403
   A25        1.86763   0.00007   0.00049  -0.00061  -0.00003   1.86759
   A26        2.08157  -0.00029  -0.00461  -0.00438  -0.00956   2.07200
   A27        2.31096   0.00025   0.00512   0.00495   0.01053   2.32149
   A28        1.94597   0.00012   0.00040  -0.00055  -0.00015   1.94582
   A29        1.91548  -0.00011  -0.00079   0.00050  -0.00029   1.91520
   A30        1.94421   0.00020  -0.00003   0.00079   0.00076   1.94497
   A31        1.87307   0.00008  -0.00118   0.00173   0.00055   1.87362
   A32        1.90392  -0.00025   0.00132  -0.00145  -0.00013   1.90379
   A33        1.87861  -0.00007   0.00022  -0.00100  -0.00078   1.87783
   A34        1.96644  -0.00077  -0.00015  -0.00160  -0.00190   1.96454
   A35        1.91101   0.00012  -0.00027   0.00040   0.00015   1.91115
   A36        1.90681   0.00042   0.00034   0.00068   0.00109   1.90790
   A37        1.90933   0.00035  -0.00031   0.00005  -0.00022   1.90911
   A38        1.90761   0.00015  -0.00023   0.00200   0.00183   1.90943
   A39        1.85957  -0.00024   0.00066  -0.00152  -0.00088   1.85869
   A40        2.28631   0.00045  -0.00220   0.00070  -0.00181   2.28450
   A41        2.16932  -0.00038   0.00202   0.00001   0.00235   2.17167
   A42        1.82750  -0.00006   0.00023  -0.00069  -0.00050   1.82700
   A43        1.91011  -0.00015  -0.00010   0.00034   0.00031   1.91042
   A44        2.23571  -0.00032   0.00025  -0.00208  -0.00186   2.23385
   A45        2.13721   0.00047  -0.00027   0.00165   0.00135   2.13856
   A46        1.91266   0.00050  -0.00032   0.00118   0.00083   1.91350
   A47        2.18407  -0.00022   0.00070  -0.00048   0.00024   2.18431
   A48        2.18643  -0.00028  -0.00039  -0.00071  -0.00108   2.18535
   A49        1.90539  -0.00027  -0.00035  -0.00027  -0.00076   1.90463
   A50        2.17376   0.00000   0.00021  -0.00039  -0.00011   2.17365
   A51        2.20403   0.00027   0.00011   0.00063   0.00080   2.20483
   A52        1.86909  -0.00001   0.00054  -0.00049   0.00006   1.86915
   A53        2.07515  -0.00009  -0.00117   0.00028  -0.00143   2.07372
   A54        2.33593   0.00010   0.00101   0.00112   0.00274   2.33867
   A55        1.94719  -0.00007   0.00032  -0.00072  -0.00040   1.94679
   A56        1.94627  -0.00004   0.00002  -0.00031  -0.00029   1.94599
   A57        1.91664   0.00003   0.00003   0.00043   0.00046   1.91710
   A58        1.89741   0.00008  -0.00011   0.00046   0.00035   1.89776
   A59        1.87705  -0.00002  -0.00024  -0.00046  -0.00069   1.87635
   A60        1.87662   0.00003  -0.00006   0.00065   0.00059   1.87721
   A61        1.97021   0.00006  -0.00079  -0.00038  -0.00120   1.96902
   A62        1.90860   0.00006   0.00019   0.00032   0.00049   1.90909
   A63        1.91054  -0.00006   0.00026  -0.00045  -0.00015   1.91039
   A64        1.90680  -0.00005   0.00015   0.00037   0.00054   1.90734
   A65        1.90765  -0.00002   0.00007   0.00001   0.00009   1.90774
   A66        1.85657   0.00001   0.00018   0.00016   0.00033   1.85690
   A67        2.30264  -0.00032  -0.00018  -0.00100  -0.00120   2.30144
   A68        2.15144   0.00026   0.00022   0.00095   0.00118   2.15262
   A69        1.82910   0.00006  -0.00004   0.00005   0.00002   1.82912
   A70        1.90779  -0.00028   0.00009  -0.00034  -0.00026   1.90753
   A71        2.24128   0.00009  -0.00019   0.00004  -0.00015   2.24113
   A72        2.13411   0.00019   0.00009   0.00031   0.00041   2.13452
   A73        1.91260   0.00018  -0.00005   0.00021   0.00016   1.91276
   A74        2.18418  -0.00004  -0.00016  -0.00004  -0.00020   2.18398
   A75        2.18638  -0.00014   0.00021  -0.00016   0.00005   2.18643
   A76        1.90330  -0.00053  -0.00003  -0.00082  -0.00085   1.90245
   A77        2.17107   0.00016   0.00037   0.00013   0.00050   2.17157
   A78        2.20880   0.00036  -0.00035   0.00070   0.00035   2.20915
   A79        1.87199   0.00056   0.00002   0.00090   0.00093   1.87291
   A80        2.15533  -0.00001  -0.00319  -0.00213  -0.00530   2.15003
   A81        2.25587  -0.00055   0.00315   0.00123   0.00438   2.26024
   A82        1.97381  -0.00052  -0.00012  -0.00186  -0.00163   1.97217
   A83        2.16457   0.00000   0.00127   0.00050   0.00210   2.16667
   A84        2.14010   0.00051  -0.00196   0.00200   0.00038   2.14048
   A85        2.53041   0.00009   0.00711   0.00298   0.00962   2.54003
   A86        1.72891  -0.00044  -0.00296  -0.00486  -0.00773   1.72118
   A87        1.57030   0.00029  -0.00279  -0.00011  -0.00256   1.56774
   A88        1.69652   0.00039  -0.00227   0.00202   0.00001   1.69652
   A89        1.56971  -0.00042   0.00135   0.00044   0.00148   1.57119
   A90        2.65450   0.00023   0.00605   0.00238   0.00839   2.66289
    D1       -3.11989   0.00006   0.00414  -0.00600  -0.00184  -3.12173
    D2        1.03830  -0.00016   0.00315  -0.00696  -0.00379   1.03451
    D3       -0.99254  -0.00001   0.00268  -0.00624  -0.00360  -0.99614
    D4        1.09040   0.00012   0.00471  -0.00479  -0.00007   1.09033
    D5       -1.03460  -0.00010   0.00371  -0.00575  -0.00202  -1.03662
    D6       -3.06545   0.00005   0.00324  -0.00503  -0.00183  -3.06727
    D7       -1.03446   0.00006   0.00376  -0.00717  -0.00340  -1.03785
    D8        3.12373  -0.00017   0.00276  -0.00813  -0.00534   3.11839
    D9        1.09289  -0.00002   0.00229  -0.00741  -0.00515   1.08773
   D10       -0.45336   0.00021   0.06671   0.07349   0.14020  -0.31316
   D11        2.66893   0.00023   0.07100   0.07334   0.14427   2.81320
   D12        1.67079   0.00025   0.06749   0.07449   0.14197   1.81275
   D13       -1.49011   0.00027   0.07178   0.07433   0.14603  -1.34407
   D14       -2.58146   0.00011   0.06816   0.07331   0.14154  -2.43992
   D15        0.54083   0.00013   0.07245   0.07316   0.14561   0.68644
   D16        3.11198   0.00020   0.00102   0.00439   0.00522   3.11720
   D17        0.00064  -0.00010   0.00587  -0.00405   0.00179   0.00244
   D18       -0.01305   0.00017  -0.00269   0.00452   0.00171  -0.01134
   D19       -3.12439  -0.00013   0.00216  -0.00392  -0.00172  -3.12610
   D20       -3.11151  -0.00025  -0.00257  -0.00355  -0.00600  -3.11751
   D21        0.02769  -0.00008  -0.00328  -0.00136  -0.00459   0.02310
   D22        0.01510  -0.00023   0.00071  -0.00366  -0.00285   0.01225
   D23       -3.12888  -0.00005   0.00001  -0.00147  -0.00145  -3.13033
   D24        0.00649  -0.00005   0.00374  -0.00382   0.00002   0.00651
   D25       -2.93390  -0.00021  -0.00138  -0.00438  -0.00557  -2.93947
   D26        3.11989   0.00023  -0.00081   0.00404   0.00319   3.12308
   D27        0.17949   0.00007  -0.00593   0.00347  -0.00240   0.17710
   D28       -0.01166   0.00020   0.00163   0.00140   0.00299  -0.00868
   D29        3.12674   0.00006  -0.00025   0.00043   0.00008   3.12683
   D30        3.13233   0.00003   0.00233  -0.00080   0.00158   3.13391
   D31       -0.01245  -0.00011   0.00045  -0.00178  -0.00132  -0.01377
   D32        0.00320  -0.00009  -0.00324   0.00144  -0.00183   0.00137
   D33        2.90643  -0.00001   0.00098   0.00042   0.00125   2.90768
   D34       -3.13513   0.00005  -0.00132   0.00243   0.00113  -3.13400
   D35       -0.23190   0.00014   0.00291   0.00142   0.00422  -0.22768
   D36        0.54108  -0.00007  -0.01281  -0.01485  -0.02789   0.51319
   D37        2.57733   0.00003  -0.01573  -0.01638  -0.03233   2.54500
   D38       -1.02711   0.00024  -0.01127  -0.01544  -0.02674  -1.05385
   D39       -2.33871  -0.00022  -0.01825  -0.01434  -0.03268  -2.37139
   D40       -0.30246  -0.00012  -0.02118  -0.01587  -0.03713  -0.33958
   D41        2.37629   0.00009  -0.01672  -0.01493  -0.03153   2.34475
   D42       -1.08459   0.00008  -0.00351   0.01377   0.01028  -1.07432
   D43        1.04438   0.00009  -0.00420   0.01303   0.00881   1.05319
   D44        3.07480   0.00010  -0.00337   0.01181   0.00845   3.08325
   D45        3.12562  -0.00002  -0.00179   0.01164   0.00987   3.13549
   D46       -1.02859  -0.00002  -0.00248   0.01090   0.00840  -1.02019
   D47        1.00184   0.00000  -0.00165   0.00968   0.00804   1.00988
   D48        1.04687   0.00000  -0.00154   0.01207   0.01054   1.05741
   D49       -3.10734   0.00001  -0.00223   0.01132   0.00907  -3.09827
   D50       -1.07691   0.00002  -0.00140   0.01011   0.00871  -1.06820
   D51        0.07172  -0.00002  -0.03249   0.01172  -0.02080   0.05092
   D52       -3.05610  -0.00009  -0.03747   0.00916  -0.02835  -3.08445
   D53       -2.05820   0.00010  -0.03181   0.01226  -0.01955  -2.07775
   D54        1.09717   0.00002  -0.03680   0.00970  -0.02710   1.07007
   D55        2.19505   0.00011  -0.03229   0.01293  -0.01940   2.17566
   D56       -0.93277   0.00004  -0.03728   0.01037  -0.02694  -0.95971
   D57       -3.12814   0.00008  -0.00354   0.00622   0.00266  -3.12549
   D58       -0.00492   0.00004  -0.00757   0.00025  -0.00731  -0.01224
   D59        0.00168   0.00014   0.00075   0.00841   0.00911   0.01080
   D60        3.12490   0.00010  -0.00328   0.00244  -0.00086   3.12405
   D61        3.12567   0.00005   0.00315   0.00209   0.00532   3.13100
   D62       -0.02266   0.00007   0.00309   0.00166   0.00478  -0.01788
   D63       -0.00517  -0.00001  -0.00070   0.00009  -0.00056  -0.00573
   D64        3.12968   0.00001  -0.00075  -0.00034  -0.00110   3.12858
   D65        0.00239  -0.00022  -0.00054  -0.01401  -0.01453  -0.01214
   D66        3.07195  -0.00023   0.00763  -0.00318   0.00436   3.07632
   D67       -3.12207  -0.00018   0.00318  -0.00840  -0.00517  -3.12724
   D68       -0.05250  -0.00019   0.01135   0.00244   0.01372  -0.03878
   D69        0.00691  -0.00013   0.00038  -0.00893  -0.00859  -0.00168
   D70       -3.13160   0.00004  -0.00015   0.00070   0.00047  -3.13112
   D71       -3.12793  -0.00015   0.00043  -0.00851  -0.00805  -3.13598
   D72        0.01675   0.00002  -0.00010   0.00113   0.00101   0.01776
   D73       -0.00565   0.00022   0.00009   0.01388   0.01397   0.00832
   D74       -3.05978   0.00024  -0.00938   0.00080  -0.00876  -3.06854
   D75        3.13279   0.00004   0.00062   0.00404   0.00471   3.13750
   D76        0.07866   0.00006  -0.00885  -0.00905  -0.01802   0.06064
   D77       -0.22308  -0.00015   0.00944  -0.00950  -0.00015  -0.22322
   D78       -2.26844  -0.00001   0.01266  -0.00599   0.00657  -2.26187
   D79        1.34530  -0.00024   0.00653  -0.00908  -0.00255   1.34275
   D80        2.82300  -0.00017   0.02006   0.00477   0.02474   2.84774
   D81        0.77764  -0.00004   0.02327   0.00828   0.03146   0.80910
   D82       -1.89180  -0.00026   0.01715   0.00519   0.02233  -1.86947
   D83       -1.06057  -0.00002   0.00001  -0.00516  -0.00517  -1.06575
   D84        3.09605  -0.00004   0.00021  -0.00561  -0.00540   3.09065
   D85        1.06848  -0.00005  -0.00026  -0.00573  -0.00598   1.06249
   D86        1.06483   0.00000   0.00011  -0.00530  -0.00521   1.05963
   D87       -1.06173  -0.00002   0.00031  -0.00575  -0.00543  -1.06717
   D88       -3.08930  -0.00003  -0.00015  -0.00587  -0.00602  -3.09532
   D89       -3.14001   0.00003   0.00007  -0.00441  -0.00435   3.13882
   D90        1.01660   0.00002   0.00027  -0.00486  -0.00458   1.01202
   D91       -1.01096   0.00001  -0.00019  -0.00498  -0.00516  -1.01613
   D92        0.01779  -0.00003   0.01035   0.01079   0.02119   0.03897
   D93       -3.12113  -0.00008   0.00811   0.01204   0.02022  -3.10091
   D94        2.14536   0.00005   0.01018   0.01121   0.02139   2.16675
   D95       -0.99355   0.00000   0.00793   0.01246   0.02042  -0.97313
   D96       -2.11289   0.00002   0.01051   0.01161   0.02213  -2.09075
   D97        1.03138  -0.00003   0.00827   0.01286   0.02116   1.05254
   D98       -3.13852  -0.00005  -0.00171   0.00039  -0.00124  -3.13976
   D99        0.00602   0.00000  -0.00100  -0.00134  -0.00234   0.00368
   D100       0.00076   0.00000   0.00023  -0.00069  -0.00040   0.00036
   D101      -3.13789   0.00005   0.00093  -0.00242  -0.00150  -3.13939
   D102       3.13966  -0.00004   0.00044  -0.00017   0.00020   3.13986
   D103      -0.00936   0.00000   0.00171   0.00060   0.00228  -0.00707
   D104       0.00012  -0.00008  -0.00129   0.00079  -0.00054  -0.00042
   D105       3.13429  -0.00004  -0.00002   0.00156   0.00154   3.13583
   D106      -0.00138   0.00008   0.00090   0.00035   0.00121  -0.00017
   D107       3.13768   0.00012   0.00084   0.00044   0.00116   3.13884
   D108       3.13748   0.00004   0.00025   0.00195   0.00223   3.13971
   D109      -0.00664   0.00007   0.00019   0.00204   0.00218  -0.00446
   D110      -0.00100   0.00014   0.00191  -0.00061   0.00133   0.00033
   D111       3.13559   0.00002   0.00063   0.00062   0.00129   3.13687
   D112      -3.13516   0.00010   0.00063  -0.00137  -0.00076  -3.13592
   D113       0.00143  -0.00003  -0.00065  -0.00014  -0.00080   0.00063
   D114       0.00144  -0.00014  -0.00171   0.00016  -0.00154  -0.00010
   D115      -3.13743  -0.00018  -0.00159   0.00007  -0.00147  -3.13890
   D116      -3.13500  -0.00001  -0.00039  -0.00110  -0.00150  -3.13650
   D117       0.00931  -0.00005  -0.00027  -0.00119  -0.00143   0.00788
   D118      -1.50478  -0.00008  -0.00060   0.00685   0.00652  -1.49826
   D119       1.09362   0.00000   0.00477   0.00880   0.01350   1.10712
   D120       2.90296  -0.00001   0.00662   0.01516   0.02188   2.92483
   D121       1.63369  -0.00003  -0.00071   0.00696   0.00645   1.64015
   D122      -2.05109   0.00004   0.00466   0.00890   0.01343  -2.03765
   D123      -0.24175   0.00003   0.00650   0.01527   0.02181  -0.21994
   D124      -0.46067   0.00016   0.00598  -0.00495   0.00082  -0.45985
   D125      -2.99109   0.00007  -0.00116  -0.00792  -0.00880  -2.99989
   D126       1.45222  -0.00010  -0.00165  -0.01446  -0.01622   1.43600
   D127       2.79235   0.00020   0.00288  -0.01234  -0.00965   2.78270
   D128       0.26193   0.00011  -0.00427  -0.01532  -0.01928   0.24266
   D129      -1.57794  -0.00006  -0.00476  -0.02186  -0.02670  -1.60464
         Item               Value     Threshold  Converged?
 Maximum Force            0.001409     0.000450     NO 
 RMS     Force            0.000236     0.000300     YES
 Maximum Displacement     0.342733     0.001800     NO 
 RMS     Displacement     0.062087     0.001200     NO 
 Predicted change in Energy=-9.282791D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.757027   -2.926008    3.048511
      2          6           0       -1.895401   -3.951329    2.276351
      3          6           0       -0.963332   -3.292819    1.295416
      4          6           0       -0.967452   -2.023909    0.742302
      5          7           0        0.170865   -3.915916    0.749506
      6          6           0        0.818471   -3.044951   -0.079181
      7          7           0        0.148077   -1.878654   -0.107120
      8          6           0       -1.587938    3.968693    2.839376
      9          6           0       -0.678243    4.665109    1.803230
     10          6           0       -0.075917    3.697276    0.820830
     11          6           0       -0.247802    2.331201    0.672599
     12          7           0        0.839065    4.051927   -0.183801
     13          6           0        1.198536    2.938798   -0.891586
     14          7           0        0.556006    1.869499   -0.387790
     15          6           0        5.760497    0.222935    2.232581
     16          6           0        6.001496   -0.152996    0.755513
     17          6           0        4.725672   -0.252404   -0.037167
     18          6           0        3.401925   -0.030523    0.308946
     19          7           0        4.684818   -0.627024   -1.390495
     20          6           0        3.390189   -0.627308   -1.826908
     21          7           0        2.583894   -0.266390   -0.809051
     22          1           0       -3.402936   -3.446513    3.762455
     23          1           0       -3.411121   -2.359206    2.374297
     24          1           0       -2.130708   -2.223432    3.611075
     25          1           0       -2.552787   -4.653500    1.743716
     26          1           0       -1.311396   -4.550544    2.988830
     27          1           0       -1.669386   -1.225362    0.916389
     28          1           0        0.462992   -4.868228    0.943664
     29          1           0        1.726021   -3.271566   -0.613594
     30          1           0       -2.438257    3.470474    2.357126
     31          1           0       -1.995097    4.711749    3.532264
     32          1           0       -1.030561    3.233236    3.432012
     33          1           0       -1.256876    5.424958    1.258802
     34          1           0        0.125979    5.201444    2.327534
     35          1           0       -0.863009    1.672341    1.262644
     36          1           0        1.176452    4.992557   -0.361329
     37          1           0        1.897091    2.935684   -1.712382
     38          1           0        5.274261    1.201868    2.324886
     39          1           0        5.142913   -0.526711    2.742589
     40          1           0        6.716478    0.278907    2.762384
     41          1           0        6.535690   -1.112918    0.705715
     42          1           0        6.661305    0.593882    0.290360
     43          1           0        3.001468    0.275444    1.260744
     44          1           0        5.494514   -0.857131   -1.957530
     45          1           0        3.085412   -0.875214   -2.831537
     46          8           0       -1.208048    0.052947   -1.668667
     47          1           0       -1.727287   -0.718082   -1.965220
     48          1           0       -1.612750    0.905494   -1.920955
     49         29           0        0.608664   -0.073799   -0.770128
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.545934   0.000000
     3  C    2.534804   1.504866   0.000000
     4  C    3.055317   2.632364   1.384227   0.000000
     5  N    3.851999   2.569429   1.404518   2.208055   0.000000
     6  C    4.751925   3.706097   2.264018   2.215148   1.365538
     7  N    4.415267   3.762010   2.280833   1.409618   2.210150
     8  C    6.996243   7.945960   7.450067   6.379185   8.344339
     9  C    7.968509   8.714833   7.979208   6.778803   8.687076
    10  C    7.484572   7.995638   7.062165   5.790765   7.617525
    11  C    6.291218   6.690052   5.703463   4.414719   6.261602
    12  N    8.489482   8.808051   7.705973   6.406010   8.050098
    13  C    8.097332   8.190367   6.949079   5.655931   7.122948
    14  N    6.766184   6.854858   5.638359   4.330896   5.908705
    15  C    9.117555   8.720044   7.645174   7.248071   7.111510
    16  C    9.468852   8.893889   7.658904   7.215727   6.939442
    17  C    8.524105   7.929251   6.586704   6.013108   5.898003
    18  C    7.336330   6.877868   5.538156   4.822120   5.072486
    19  N    8.964997   8.233836   6.798690   6.200667   5.980985
    20  C    8.175696   7.471500   5.983895   5.247892   5.274172
    21  N    7.104914   6.569822   5.115747   4.255306   4.644442
    22  H    1.094458   2.176237   3.472977   4.132397   4.697899
    23  H    1.097118   2.200422   2.833247   2.957592   4.230120
    24  H    1.096525   2.196016   2.805108   3.102068   4.043552
    25  H    2.174496   1.099500   2.139811   3.229685   2.991783
    26  H    2.175437   1.098976   2.137913   3.398392   2.759424
    27  H    2.936172   3.054746   2.217329   1.077355   3.263962
    28  H    4.309423   2.859856   2.154076   3.190120   1.014857
    29  H    5.798978   4.682794   3.298089   3.263418   2.166042
    30  H    6.441632   7.442068   7.003197   5.912628   7.996919
    31  H    7.690897   8.754209   8.375031   7.362678   9.320501
    32  H    6.408124   7.328129   6.867238   5.905599   7.729788
    33  H    8.671341   9.452930   8.722795   7.472360   9.463073
    34  H    8.653728   9.373465   8.625796   7.477585   9.253022
    35  H    5.284074   5.806815   4.966281   3.734157   5.706209
    36  H    9.476442   9.817675   8.716131   7.419240   9.033607
    37  H    8.870533   8.816118   7.484859   6.231264   7.482324
    38  H    9.058950   8.829600   7.756905   7.202026   7.397173
    39  H    8.261917   7.841126   6.857981   6.601463   6.338797
    40  H   10.005032   9.607060   8.595855   8.272030   8.030770
    41  H    9.753491   9.033647   7.831670   7.558332   6.954833
    42  H   10.426025   9.890416   8.616941   8.078058   7.916748
    43  H    6.826835   6.548007   5.334168   4.616073   5.083421
    44  H    9.870594   9.061493   7.630073   7.099822   6.710100
    45  H    8.539018   7.769267   6.266489   5.524268   5.528501
    46  O    5.790101   5.663024   4.476585   3.191236   4.847765
    47  H    5.574298   5.336016   4.224292   3.100518   4.604222
    48  H    6.378508   6.425418   5.328472   4.011328   5.792981
    49  Cu   5.834808   5.530517   4.135183   2.928228   4.154855
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.345533   0.000000
     8  C    7.968687   6.773998   0.000000
     9  C    8.076425   6.866809   1.544714   0.000000
    10  C    6.860582   5.657054   2.536612   1.504860   0.000000
    11  C    5.532190   4.299716   3.028576   2.628827   1.384803
    12  N    7.097679   5.971192   3.877741   2.574200   1.404370
    13  C    6.050595   4.992663   4.769193   3.710051   2.265368
    14  N    4.931120   3.780718   4.406553   3.760235   2.280539
    15  C    6.359791   6.433516   8.270332   7.834196   6.937422
    16  C    5.993652   6.163160   8.884273   8.302455   7.194707
    17  C    4.802739   4.858391   8.121196   7.534672   6.276256
    18  C    3.988941   3.765133   6.877174   6.397625   5.123856
    19  N    4.744950   4.878079   8.852113   8.183457   6.801040
    20  C    3.938690   3.877477   8.226736   7.598665   6.142185
    21  N    3.371918   3.004215   6.975037   6.464150   5.043983
    22  H    5.721861   5.481011   7.689705   8.778435   8.411655
    23  H    4.937535   4.365347   6.601712   7.558819   7.086453
    24  H    4.794845   4.374551   6.263587   7.268422   6.860205
    25  H    4.156412   4.291856   8.744919   9.505468   8.759113
    26  H    4.026889   4.342115   8.525034   9.313151   8.617028
    27  H    3.239057   2.185756   5.539199   6.038750   5.175002
    28  H    2.120593   3.184473   9.267751   9.639802   8.583319
    29  H    1.077311   2.164862   8.679094   8.637842   7.339572
    30  H    7.680667   6.432325   1.097192   2.198091   2.827065
    31  H    9.006947   7.827625   1.094534   2.173900   3.473367
    32  H    7.427181   6.328195   1.096715   2.197116   2.818678
    33  H    8.822507   7.561903   2.174517   1.099358   2.138076
    34  H    8.618286   7.487042   2.172365   1.099692   2.138560
    35  H    5.184661   3.938034   2.878339   3.046807   2.216997
    36  H    8.050422   6.952389   4.351398   2.869221   2.154920
    37  H    6.292755   5.367846   5.825035   4.688580   3.299992
    38  H    6.608258   6.456162   7.416858   6.906407   6.092098
    39  H    5.744973   5.907366   8.094589   7.856414   6.983653
    40  H    7.342276   7.485521   9.087561   8.651049   7.848026
    41  H    6.085672   6.484493   9.816751   9.307575   8.177076
    42  H    6.893212   6.978077   9.270212   8.528342   7.436573
    43  H    4.193554   3.827927   6.098755   5.753583   4.623068
    44  H    5.493644   5.749080   9.821406   9.096229   7.713081
    45  H    4.173997   4.130046   8.801301   8.145019   6.651425
    46  O    4.028674   2.829944   5.983296   5.797137   4.556364
    47  H    3.930947   2.883826   6.713377   6.654356   5.475810
    48  H    4.990890   3.760583   5.660791   5.373784   4.203961
    49  Cu   3.057642   1.977175   5.847677   5.543965   4.149796
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208076   0.000000
    13  C    2.215342   1.367200   0.000000
    14  N    1.408438   2.210142   1.345383   0.000000
    15  C    6.555760   6.687345   6.160180   6.055100   0.000000
    16  C    6.725461   6.724164   5.944792   5.920387   1.543092
    17  C    5.649267   5.801248   4.832648   4.691644   2.539403
    18  C    4.362394   4.845353   3.887552   3.492102   3.054091
    19  N    6.110498   6.175639   5.011802   4.927995   3.873783
    20  C    5.313688   5.577031   4.288972   4.041992   4.777104
    21  N    4.118406   4.699280   3.492744   2.975200   4.425130
    22  H    7.272143   9.475976   9.143622   7.820341   9.988687
    23  H    5.907816   8.106206   7.744919   6.422551   9.529224
    24  H    5.738001   7.912065   7.616195   6.321505   8.375922
    25  H    7.432785   9.539625   8.869060   7.533752   9.650352
    26  H    7.338568   9.417674   8.800433   7.490374   8.565610
    27  H    3.837900   5.945799   5.369728   4.028823   7.683299
    28  H    7.239508   8.998987   8.053497   6.868652   7.459544
    29  H    6.077932   7.389517   6.238921   5.277354   6.048904
    30  H    2.988925   4.187510   4.905413   4.366154   8.819388
    31  H    4.110686   4.719849   5.736994   5.472964   9.054715
    32  H    3.006782   4.152091   4.873301   4.355210   7.524561
    33  H    3.306539   2.891243   4.102952   4.317302   8.789358
    34  H    3.334189   2.852487   4.078318   4.319695   7.519466
    35  H    1.077372   3.263693   3.239535   2.185499   6.849262
    36  H    3.190661   1.014954   2.121224   3.184203   7.105712
    37  H    3.264061   2.168405   1.077820   2.165596   6.152044
    38  H    5.873553   5.838434   5.474866   5.483272   1.096930
    39  H    6.443006   6.931868   6.385537   6.048207   1.097035
    40  H    7.555151   7.580216   7.132616   7.099648   1.094406
    41  H    7.607812   7.740697   6.888612   6.771055   2.171807
    42  H    7.134433   6.788327   6.061144   6.273895   2.172850
    43  H    3.889705   4.585251   3.869954   3.352456   2.925656
    44  H    7.075114   6.994153   5.831016   5.855550   4.335241
    45  H    5.802618   6.027711   4.676579   4.461305   5.831578
    46  O    3.405002   4.731527   3.837139   2.837674   7.988069
    47  H    4.294775   5.701983   4.804779   3.794376   8.635622
    48  H    3.259178   4.350763   3.619012   2.825491   8.490142
    49  Cu   2.932408   4.173545   3.072204   1.981252   5.970402
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505307   0.000000
    18  C    2.640491   1.386121   0.000000
    19  N    2.561971   1.404816   2.211274   0.000000
    20  C    3.703079   2.264341   2.217693   1.366207   0.000000
    21  N    3.760415   2.276667   1.405250   2.209528   1.347741
    22  H   10.408280   9.524375   8.360732   9.995708   9.237718
    23  H    9.802305   8.744208   7.490396   9.094963   8.179695
    24  H    8.864179   8.012775   6.806095   8.603233   7.911989
    25  H    9.716318   8.690061   7.673922   8.855434   8.017390
    26  H    8.820687   8.004802   7.058878   8.398040   7.790251
    27  H    7.747146   6.538553   5.245457   6.786430   5.786419
    28  H    7.276251   6.359111   5.695927   6.423388   5.850637
    29  H    5.466225   4.294824   3.763522   4.043718   3.351669
    30  H    9.323311   8.421066   7.110538   9.031742   8.262491
    31  H    9.763277   9.085834   7.874437   9.866982   9.285880
    32  H    8.251062   7.570938   6.328711   8.415684   7.880550
    33  H    9.167924   8.348823   7.236637   8.885325   8.230841
    34  H    8.103269   7.516212   6.494612   8.281171   7.866944
    35  H    7.121128   6.052066   4.690303   6.565411   5.737893
    36  H    7.141786   6.341266   5.534739   6.704291   6.215420
    37  H    5.698824   4.579423   3.892130   4.535187   3.864890
    38  H    2.197148   2.827570   3.014704   4.182864   4.912536
    39  H    2.196656   2.824248   3.033127   4.159603   4.895147
    40  H    2.173769   3.476074   4.135381   4.711132   5.739951
    41  H    1.099678   2.137411   3.339085   2.838295   4.067453
    42  H    1.099792   2.137791   3.318702   2.867471   4.083422
    43  H    3.072293   2.221728   1.076986   3.267596   3.240318
    44  H    2.848410   2.155135   3.193607   1.014931   2.120864
    45  H    4.678897   3.299523   3.267464   2.167095   1.078715
    46  O    7.608980   6.161498   5.016948   5.938485   4.650975
    47  H    8.213148   6.750920   5.652733   6.438454   5.120150
    48  H    8.140062   6.713045   5.567364   6.503027   5.233328
    49  Cu   5.605041   4.185557   2.994759   4.160041   3.026555
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.176429   0.000000
    23  H    7.103083   1.763317   0.000000
    24  H    6.752407   1.771273   1.785361   0.000000
    25  H    7.221416   2.500975   2.529458   3.093608   0.000000
    26  H    6.924678   2.488357   3.096524   2.544388   1.761239
    27  H    4.689047   4.004847   2.538649   2.910376   3.635518
    28  H    5.361636   4.991218   4.832252   4.564790   3.127478
    29  H    3.131330   6.744376   6.012497   5.815562   5.076894
    30  H    7.015044   7.123922   5.910324   5.838454   8.147904
    31  H    8.037167   8.282043   7.303726   6.936955   9.550802
    32  H    6.580143   7.096225   6.169379   5.569346   8.207808
    33  H    7.170703   9.464505   8.153423   8.049512  10.172996
    34  H    6.765850   9.449836   8.347256   7.865678  10.229201
    35  H    4.464498   6.237223   4.897144   4.722206   6.565291
    36  H    5.462406  10.449607   9.087238   8.876249  10.553902
    37  H    3.397203   9.939646   8.538965   8.436755   9.452076
    38  H    4.383540   9.948255   9.387201   8.259571   9.792128
    39  H    4.385259   9.088284   8.755866   7.519221   8.789308
    40  H    5.489149  10.829656  10.472752   9.233346  10.549200
    41  H    4.315995  10.656716  10.162502   9.207649   9.808852
    42  H    4.309763  11.387237  10.701275   9.811416  10.702652
    43  H    2.179909   7.818434   7.021587   6.173141   7.441606
    44  H    3.184288  10.889800  10.016551   9.540448   9.636944
    45  H    2.170860   9.601613   8.456234   8.398384   8.185211
    46  O    3.901248   6.823550   5.197843   5.823132   5.966851
    47  H    4.486316   6.561890   4.935584   5.789982   5.470390
    48  H    4.496828   7.378745   5.686967   6.376661   6.724276
    49  Cu   1.984979   6.929102   5.591885   5.596429   6.106378
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.934463   0.000000
    28  H    2.726184   4.221167   0.000000
    29  H    4.882535   4.249304   2.563128   0.000000
    30  H    8.124383   4.971697   8.941425   8.462948   0.000000
    31  H    9.303378   6.496013  10.223454   9.734895   1.765815
    32  H    7.801443   5.159026   8.605596   8.141137   1.786973
    33  H   10.124555   6.671894  10.440639   9.382594   2.534164
    34  H    9.879505   6.820447  10.169904   9.110557   3.093936
    35  H    6.473412   3.027676   6.681247   5.887746   2.629179
    36  H   10.415552   6.956571   9.972317   8.286217   4.772092
    37  H    9.404222   6.078199   8.367333   6.306072   5.970104
    38  H    8.769375   7.489295   7.867791   6.421548   8.039313
    39  H    7.609860   7.087350   6.632236   5.520267   8.579057
    40  H    9.371320   8.717410   8.301014   6.993408   9.703583
    41  H    8.866039   8.208550   7.143993   5.434451  10.211091
    42  H    9.864624   8.549969   8.287372   6.333708   9.764647
    43  H    6.699047   4.918117   5.744716   4.209654   6.403194
    44  H    9.188481   7.727643   7.058472   4.673029  10.013656
    45  H    8.168026   6.064459   6.088792   3.536908   8.736027
    46  O    6.549433   2.920517   5.816752   4.557885   5.422169
    47  H    6.277208   2.926492   5.521108   4.502500   6.060707
    48  H    7.346098   3.548842   6.771308   5.504944   5.055943
    49  Cu   6.152857   3.059404   5.093609   3.390974   5.623640
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768158   0.000000
    33  H    2.494447   3.094787   0.000000
    34  H    2.487999   2.536000   1.761940   0.000000
    35  H    3.958636   2.677802   3.773232   3.816629   0.000000
    36  H    5.029676   4.728166   2.955145   2.894324   4.221437
    37  H    6.768297   5.926590   4.997192   4.958974   4.250291
    38  H    8.162143   6.715873   7.850272   6.519311   6.246262
    39  H    8.889108   7.261149   8.864608   7.625854   6.564843
    40  H    9.804812   8.318237   9.608172   8.237423   7.851083
    41  H   10.709362   9.141657  10.186943   9.142530   7.925187
    42  H   10.119291   8.717853   9.326026   8.251678   7.663140
    43  H    7.057356   5.451623   6.682140   5.802754   4.109198
    44  H   10.827952   9.399727   9.766817   9.159109   7.562133
    45  H    9.875408   8.547084   8.676319   8.502942   6.232366
    46  O    7.026633   6.013540   6.118085   6.652538   3.366611
    47  H    7.731567   6.725211   6.953600   7.543416   4.108553
    48  H    6.661183   5.866138   5.537423   6.287131   3.359385
    49  Cu   6.942018   5.592988   6.150864   6.136504   3.057285
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.564253   0.000000
    38  H    6.194927   5.541744   0.000000
    39  H    7.471910   6.509248   1.783174   0.000000
    40  H    7.916311   7.092848   1.767272   1.767914   0.000000
    41  H    8.193707   6.614754   3.093727   2.536202   2.489930
    42  H    7.060924   5.673865   2.536303   3.094296   2.492620
    43  H    5.311588   4.139566   2.675116   2.724904   4.007024
    44  H    7.443949   5.233259   4.756793   4.724819   5.006133
    45  H    6.646563   4.145788   5.974448   5.951945   6.768205
    46  O    5.638681   4.237213   7.699923   7.754346   9.082036
    47  H    6.604209   5.152674   8.432846   8.330651   9.728382
    48  H    5.188079   4.060068   8.096043   8.332996   9.576133
    49  Cu   5.114437   3.406593   5.742319   5.753584   7.064591
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.761098   0.000000
    43  H    3.837490   3.799665   0.000000
    44  H    2.870949   2.918879   4.225552   0.000000
    45  H    4.947027   4.969054   4.251802   2.562809   0.000000
    46  O    8.183056   8.127553   5.133320   6.770231   4.543957
    47  H    8.692904   8.785065   5.809911   7.223144   4.892573
    48  H    8.796047   8.570122   5.640139   7.322663   5.106154
    49  Cu   6.195766   6.181011   3.157835   5.088719   3.320535
                   46         47         48         49
    46  O    0.000000
    47  H    0.975725   0.000000
    48  H    0.976868   1.628214   0.000000
    49  Cu   2.030733   2.701854   2.686651   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.081193    1.153691    1.717418
      2          6           0       -5.144098   -0.290779    1.170185
      3          6           0       -3.883025   -0.685907    0.450332
      4          6           0       -2.855573    0.076825   -0.077557
      5          7           0       -3.509412   -2.014923    0.191874
      6          6           0       -2.303185   -2.036141   -0.447862
      7          7           0       -1.875705   -0.773263   -0.629129
      8          6           0        0.805846    4.931565    1.851046
      9          6           0        2.089635    4.568426    1.072486
     10          6           0        1.935409    3.312003    0.258718
     11          6           0        0.840168    2.487538    0.062799
     12          7           0        2.965106    2.719943   -0.490576
     13          6           0        2.498469    1.587526   -1.098128
     14          7           0        1.204271    1.414579   -0.773792
     15          6           0        2.944728   -2.971294    3.020831
     16          6           0        3.075115   -3.655507    1.643884
     17          6           0        2.302724   -2.946051    0.564053
     18          6           0        1.543084   -1.786724    0.579590
     19          7           0        2.228989   -3.405684   -0.761393
     20          6           0        1.457070   -2.553692   -1.499479
     21          7           0        1.024179   -1.554381   -0.705510
     22          1           0       -6.008241    1.390169    2.248924
     23          1           0       -4.975910    1.887570    0.908711
     24          1           0       -4.248962    1.276848    2.420690
     25          1           0       -6.001397   -0.386164    0.488392
     26          1           0       -5.325570   -0.989595    1.998720
     27          1           0       -2.754320    1.149403   -0.073322
     28          1           0       -4.054252   -2.833158    0.444015
     29          1           0       -1.786991   -2.933078   -0.747273
     30          1           0       -0.035517    5.120947    1.172759
     31          1           0        0.970763    5.845845    2.429750
     32          1           0        0.526755    4.138994    2.555831
     33          1           0        2.364669    5.401111    0.409478
     34          1           0        2.921885    4.445159    1.780645
     35          1           0       -0.147922    2.587019    0.480546
     36          1           0        3.909721    3.081795   -0.573613
     37          1           0        3.091619    0.941307   -1.724443
     38          1           0        3.333858   -1.945926    2.999554
     39          1           0        1.901659   -2.945338    3.359679
     40          1           0        3.520698   -3.526581    3.767585
     41          1           0        2.724137   -4.695019    1.718197
     42          1           0        4.136123   -3.705783    1.358789
     43          1           0        1.345943   -1.127032    1.407745
     44          1           0        2.684215   -4.240502   -1.116264
     45          1           0        1.245335   -2.677726   -2.549912
     46          8           0       -1.071450    1.230185   -2.458870
     47          1           0       -1.929339    1.030464   -2.878606
     48          1           0       -0.663913    2.051677   -2.795523
     49         29           0       -0.130568   -0.001264   -1.146562
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1918787      0.1765599      0.1186107
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2224.8205148623 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13239 LenP2D=   51967.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.48D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999899   -0.001446    0.000916    0.014102 Ang=  -1.63 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.59060038     A.U. after   16 cycles
            NFock= 16  Conv=0.51D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13239 LenP2D=   51967.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000399122    0.000192196   -0.000017293
      3        6           0.000260074   -0.000550082   -0.000265102
      4        6           0.000262524    0.000476338    0.000769168
      5        7          -0.000593714    0.000608470   -0.000031770
      6        6          -0.000050076   -0.000007036   -0.000434893
      7        7           0.000546018   -0.000189676    0.000269048
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000283617    0.000382528   -0.000082226
     10        6          -0.000508624   -0.000737990    0.000041871
     11        6           0.000808889   -0.000026980    0.001121844
     12        7          -0.000332144   -0.000289896   -0.000261480
     13        6           0.000907348   -0.000013301    0.001280245
     14        7          -0.001431465    0.000382272   -0.001997575
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000108002   -0.000042409    0.000015542
     17        6           0.000228632   -0.000299559   -0.000367328
     18        6          -0.000259037    0.000170358    0.000163104
     19        7          -0.000086921    0.000238620    0.000307633
     20        6          -0.000537603   -0.000146327   -0.000420651
     21        7           0.000122665   -0.000215607    0.000630919
     22        1           0.000070405   -0.000019208    0.000065828
     23        1           0.000049401    0.000084272   -0.000107557
     24        1          -0.000145130    0.000065424    0.000107708
     25        1           0.000087788   -0.000173426    0.000141251
     26        1           0.000066416    0.000154168   -0.000009782
     27        1          -0.000110053   -0.000266500   -0.000318150
     28        1           0.000010185   -0.000124411   -0.000050061
     29        1           0.000093953    0.000055851    0.000085176
     30        1           0.000117964   -0.000174729    0.000091649
     31        1           0.000105299   -0.000087203   -0.000033485
     32        1          -0.000062989   -0.000138576    0.000035751
     33        1          -0.000077852    0.000215571    0.000107859
     34        1          -0.000009241    0.000023197   -0.000281731
     35        1          -0.000337382    0.000139464    0.000013357
     36        1           0.000033735    0.000075731    0.000014636
     37        1           0.000061155    0.000103020   -0.000025138
     38        1           0.000037472    0.000068637   -0.000031240
     39        1           0.000046258    0.000024399   -0.000048838
     40        1          -0.000018617    0.000020578   -0.000046304
     41        1          -0.000013195    0.000028195   -0.000042977
     42        1          -0.000040448   -0.000034659    0.000031805
     43        1           0.000038093    0.000008784   -0.000037433
     44        1           0.000044438    0.000045006   -0.000111962
     45        1           0.000108662    0.000009480   -0.000035811
     46        8           0.000263935    0.001770911    0.000655836
     47        1          -0.000665835   -0.000787302   -0.000217951
     48        1          -0.000126686   -0.000521751   -0.000355724
     49       29           0.001401081   -0.000450213   -0.000427665
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001997575 RMS     0.000408793

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001042706 RMS     0.000176841
 Search for a local minimum.
 Step number  21 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   20   21
 DE= -1.23D-04 DEPred=-9.28D-05 R= 1.33D+00
 TightC=F SS=  1.41D+00  RLast= 3.79D-01 DXNew= 4.0447D+00 1.1373D+00
 Trust test= 1.33D+00 RLast= 3.79D-01 DXMaxT set to 2.41D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0
     Eigenvalues ---    0.00056   0.00140   0.00228   0.00231   0.00240
     Eigenvalues ---    0.00421   0.00720   0.00837   0.01371   0.01422
     Eigenvalues ---    0.01468   0.01597   0.01740   0.01774   0.01830
     Eigenvalues ---    0.01855   0.01857   0.01871   0.01929   0.02021
     Eigenvalues ---    0.02046   0.02150   0.02171   0.02247   0.02257
     Eigenvalues ---    0.02285   0.02456   0.02871   0.03719   0.03919
     Eigenvalues ---    0.04020   0.04116   0.04253   0.04305   0.04876
     Eigenvalues ---    0.05284   0.05300   0.05321   0.05336   0.05363
     Eigenvalues ---    0.05392   0.05566   0.05587   0.05637   0.06256
     Eigenvalues ---    0.08630   0.09364   0.09388   0.09465   0.09555
     Eigenvalues ---    0.10614   0.11240   0.12716   0.12898   0.13027
     Eigenvalues ---    0.13507   0.13805   0.13928   0.15133   0.15671
     Eigenvalues ---    0.15953   0.15988   0.15998   0.15999   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16001   0.16001   0.16005
     Eigenvalues ---    0.16007   0.16017   0.16021   0.16033   0.16076
     Eigenvalues ---    0.16106   0.16121   0.16260   0.22024   0.22225
     Eigenvalues ---    0.22515   0.22787   0.22950   0.23395   0.23510
     Eigenvalues ---    0.23689   0.23912   0.24575   0.24774   0.24945
     Eigenvalues ---    0.27183   0.27267   0.28083   0.30260   0.31897
     Eigenvalues ---    0.31933   0.32203   0.33691   0.33709   0.33753
     Eigenvalues ---    0.33852   0.33903   0.33946   0.34023   0.34025
     Eigenvalues ---    0.34076   0.34097   0.34164   0.34195   0.34263
     Eigenvalues ---    0.34324   0.34463   0.36136   0.36199   0.36320
     Eigenvalues ---    0.36344   0.36370   0.36396   0.39229   0.39471
     Eigenvalues ---    0.40308   0.42566   0.42837   0.43007   0.45418
     Eigenvalues ---    0.45428   0.45510   0.45540   0.45585   0.46986
     Eigenvalues ---    0.47600   0.49498   0.49726   0.49905   0.53357
     Eigenvalues ---    0.54488   0.54661   0.596321000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    21   20   19   18   17
 RFO step:  Lambda=-2.59853329D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.27304    0.01406   -1.58463    0.55252    0.74501
 Iteration  1 RMS(Cart)=  0.01813391 RMS(Int)=  0.00042707
 Iteration  2 RMS(Cart)=  0.00024266 RMS(Int)=  0.00040343
 New curvilinear step failed, DQL= 4.72D-05 SP=-8.23D-04.
 ITry= 1 IFail=1 DXMaxC= 1.04D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01728212 RMS(Int)=  0.00042631
 Iteration  2 RMS(Cart)=  0.00021900 RMS(Int)=  0.00040459
 New curvilinear step failed, DQL= 3.96D-05 SP=-7.37D-05.
 ITry= 2 IFail=1 DXMaxC= 1.03D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01665632 RMS(Int)=  0.00042621
 Iteration  2 RMS(Cart)=  0.00020521 RMS(Int)=  0.00040542
 New curvilinear step failed, DQL= 3.27D-05 SP=-2.86D-04.
 ITry= 3 IFail=1 DXMaxC= 1.02D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01628266 RMS(Int)=  0.00042625
 Iteration  2 RMS(Cart)=  0.00019807 RMS(Int)=  0.00040591
 New curvilinear step failed, DQL= 2.73D-05 SP=-3.07D-04.
 ITry= 4 IFail=1 DXMaxC= 1.01D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01617880 RMS(Int)=  0.00042615
 Iteration  2 RMS(Cart)=  0.00019452 RMS(Int)=  0.00040605
 New curvilinear step failed, DQL= 2.40D-05 SP=-4.62D-04.
 ITry= 5 IFail=1 DXMaxC= 9.99D-02 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01634997 RMS(Int)=  0.00042590
 Iteration  2 RMS(Cart)=  0.00019343 RMS(Int)=  0.00040586
 New curvilinear step failed, DQL= 2.26D-05 SP=-1.01D-03.
 ITry= 6 IFail=1 DXMaxC= 9.95D-02 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01678786 RMS(Int)=  0.00042572
 Iteration  2 RMS(Cart)=  0.00019565 RMS(Int)=  0.00040532
 New curvilinear step failed, DQL= 2.35D-05 SP=-2.13D-03.
 ITry= 7 IFail=1 DXMaxC= 9.91D-02 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01747242 RMS(Int)=  0.00042613
 Iteration  2 RMS(Cart)=  0.00020409 RMS(Int)=  0.00040444
 New curvilinear step failed, DQL= 2.59D-05 SP=-3.17D-03.
 ITry= 8 IFail=1 DXMaxC= 9.87D-02 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01837606 RMS(Int)=  0.00042789
 Iteration  2 RMS(Cart)=  0.00022274 RMS(Int)=  0.00040322
 New curvilinear step failed, DQL= 2.95D-05 SP=-4.11D-03.
 ITry= 9 IFail=1 DXMaxC= 9.83D-02 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01946812 RMS(Int)=  0.00043199
 Iteration  2 RMS(Cart)=  0.00025533 RMS(Int)=  0.00040166
 New curvilinear step failed, DQL= 3.30D-05 SP=-4.93D-03.
 ITry=10 IFail=1 DXMaxC= 9.79D-02 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00363211 RMS(Int)=  0.00726228 XScale=  5.00350332
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00363183 RMS(Int)=  0.00545172 XScale=  2.50132627
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00363078 RMS(Int)=  0.00364446 XScale=  1.66735679
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00362835 RMS(Int)=  0.00185124 XScale=  1.25045755
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00362227 RMS(Int)=  0.00038971 XScale=  1.00045074
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00008666 RMS(Int)=  0.00038627 XScale=  1.00074879
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000069 RMS(Int)=  0.00038626 XScale=  1.00078093
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00002083 RMS(Int)=  0.00003114 XScale=  5.06577710
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00002083 RMS(Int)=  0.00002371 XScale=  2.53290242
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00002083 RMS(Int)=  0.00001647 XScale=  1.68861150
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00002083 RMS(Int)=  0.00000984 XScale=  1.26646662
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00002083 RMS(Int)=  0.00000622 XScale=  1.01318016
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000009 RMS(Int)=  0.00000622 XScale=  1.01318293
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.21003  -0.00001  -0.00003   0.00000   0.00011  -5.20992
    Y1       -5.52935   0.00024  -0.00005   0.00000   0.00015  -5.52920
    Z1        5.76085  -0.00003   0.00000   0.00000  -0.00001   5.76084
    X8       -3.00077   0.00009   0.00002   0.00000  -0.00009  -3.00086
    Y8        7.49974  -0.00016   0.00003   0.00000  -0.00009   7.49965
    Z8        5.36564   0.00020   0.00000   0.00000   0.00001   5.36565
   X15       10.88576   0.00006   0.00001   0.00000  -0.00002  10.88574
   Y15        0.42129  -0.00003   0.00002   0.00000  -0.00007   0.42122
   Z15        4.21897  -0.00028   0.00000   0.00000   0.00000   4.21897
    R1        2.92139  -0.00001   0.00157  -0.00170  -0.00027   2.92113
    R2        2.06823   0.00001   0.00072  -0.00053   0.00019   2.06842
    R3        2.07325   0.00008  -0.00026   0.00037   0.00010   2.07336
    R4        2.07213   0.00001  -0.00069   0.00094   0.00025   2.07238
    R5        2.84378   0.00027   0.00097  -0.00103   0.00050   2.84429
    R6        2.07775  -0.00001  -0.00016  -0.00029  -0.00044   2.07731
    R7        2.07676  -0.00006  -0.00089   0.00106   0.00017   2.07693
    R8        2.61581   0.00007   0.00024  -0.00015   0.00084   2.61665
    R9        2.65415  -0.00035  -0.00123   0.00000  -0.00140   2.65275
   R10        2.66379   0.00028  -0.00012   0.00055   0.00115   2.66494
   R11        2.03591  -0.00018  -0.00050   0.00000  -0.00050   2.03541
   R12        2.58049   0.00006  -0.00018   0.00056   0.00009   2.58059
   R13        1.91780   0.00011   0.00018   0.00006   0.00024   1.91804
   R14        2.54269  -0.00029  -0.00083  -0.00009  -0.00094   2.54175
   R15        2.03582   0.00003  -0.00003   0.00014   0.00012   2.03594
   R16        3.73632  -0.00002  -0.00411   0.00184  -0.00160   3.73472
   R17        2.91909  -0.00001  -0.00029   0.00006  -0.00053   2.91856
   R18        2.07339  -0.00005  -0.00046   0.00019  -0.00027   2.07312
   R19        2.06837  -0.00012   0.00012  -0.00030  -0.00018   2.06819
   R20        2.07249   0.00008  -0.00045   0.00054   0.00010   2.07259
   R21        2.84377  -0.00010  -0.00075   0.00088   0.00034   2.84411
   R22        2.07749   0.00014   0.00060  -0.00006   0.00054   2.07803
   R23        2.07812  -0.00013  -0.00058   0.00003  -0.00055   2.07757
   R24        2.61690  -0.00032  -0.00100  -0.00013  -0.00039   2.61651
   R25        2.65387  -0.00015  -0.00066   0.00018  -0.00059   2.65328
   R26        2.66156   0.00060   0.00157   0.00083   0.00272   2.66429
   R27        2.03594   0.00011   0.00057  -0.00029   0.00028   2.03621
   R28        2.58363  -0.00040  -0.00078  -0.00006  -0.00120   2.58244
   R29        1.91798   0.00008   0.00016  -0.00007   0.00009   1.91807
   R30        2.54241  -0.00012  -0.00021  -0.00030  -0.00064   2.54177
   R31        2.03678   0.00006   0.00016   0.00001   0.00017   2.03696
   R32        3.74402   0.00000  -0.00425   0.00212  -0.00172   3.74230
   R33        2.91602   0.00018   0.00024   0.00080   0.00100   2.91702
   R34        2.07290   0.00004   0.00003   0.00002   0.00005   2.07295
   R35        2.07310  -0.00007  -0.00058   0.00014  -0.00044   2.07265
   R36        2.06813  -0.00004   0.00045  -0.00039   0.00005   2.06818
   R37        2.84462  -0.00004  -0.00093   0.00097   0.00028   2.84490
   R38        2.07809  -0.00003   0.00001  -0.00023  -0.00022   2.07787
   R39        2.07831  -0.00006  -0.00026  -0.00001  -0.00027   2.07803
   R40        2.61939   0.00003  -0.00058   0.00051   0.00029   2.61968
   R41        2.65472  -0.00005  -0.00006   0.00002  -0.00011   2.65460
   R42        2.65554  -0.00018  -0.00065  -0.00028  -0.00062   2.65491
   R43        2.03521  -0.00004  -0.00023   0.00005  -0.00018   2.03503
   R44        2.58176   0.00011   0.00004   0.00056   0.00045   2.58221
   R45        1.91794   0.00009   0.00018  -0.00001   0.00017   1.91812
   R46        2.54686  -0.00002  -0.00011  -0.00007  -0.00020   2.54666
   R47        2.03848   0.00000   0.00003  -0.00004  -0.00001   2.03847
   R48        3.75107  -0.00049  -0.00019  -0.00136  -0.00129   3.74978
   R49        1.84385   0.00104   0.00210   0.00042   0.00252   1.84638
   R50        1.84601  -0.00031  -0.00044   0.00003  -0.00041   1.84561
   R51        3.83753   0.00047   0.00975   0.00074   0.01049   3.84802
    A1        1.91700  -0.00006   0.00011  -0.00078  -0.00067   1.91633
    A2        1.94764  -0.00012  -0.00009  -0.00135  -0.00144   1.94621
    A3        1.94213   0.00027   0.00068   0.00184   0.00251   1.94464
    A4        1.86996   0.00010  -0.00046   0.00217   0.00171   1.87167
    A5        1.88298  -0.00012  -0.00005  -0.00194  -0.00199   1.88099
    A6        1.90159  -0.00009  -0.00023   0.00005  -0.00018   1.90141
    A7        1.96120   0.00038  -0.00064   0.00116   0.00185   1.96306
    A8        1.90953  -0.00012   0.00041   0.00057   0.00047   1.91000
    A9        1.91133  -0.00006  -0.00030  -0.00025  -0.00078   1.91055
   A10        1.91134  -0.00002   0.00299  -0.00208   0.00051   1.91185
   A11        1.90927  -0.00022  -0.00129   0.00014  -0.00158   1.90770
   A12        1.85832   0.00002  -0.00121   0.00042  -0.00062   1.85771
   A13        2.29129   0.00013  -0.00148   0.00000  -0.00014   2.29115
   A14        2.16445   0.00006   0.00191   0.00004   0.00086   2.16530
   A15        1.82737  -0.00020  -0.00058  -0.00004  -0.00077   1.82660
   A16        1.91016   0.00000  -0.00016   0.00015  -0.00010   1.91007
   A17        2.23551  -0.00001  -0.00041  -0.00049  -0.00077   2.23473
   A18        2.13720   0.00002   0.00056   0.00033   0.00102   2.13822
   A19        1.91334   0.00034   0.00107   0.00004   0.00133   1.91467
   A20        2.18265  -0.00015  -0.00044   0.00038  -0.00018   2.18247
   A21        2.18719  -0.00019  -0.00063  -0.00041  -0.00116   2.18604
   A22        1.90622  -0.00016  -0.00081   0.00002  -0.00044   1.90578
   A23        2.17292   0.00010   0.00042   0.00001   0.00026   2.17318
   A24        2.20403   0.00006   0.00037  -0.00007   0.00013   2.20416
   A25        1.86759   0.00002   0.00046  -0.00018  -0.00003   1.86756
   A26        2.07200  -0.00005  -0.00261  -0.00133  -0.00208   2.06992
   A27        2.32149   0.00005   0.00164   0.00391   0.00406   2.32555
   A28        1.94582   0.00011   0.00101  -0.00089   0.00012   1.94595
   A29        1.91520  -0.00002  -0.00100   0.00202   0.00103   1.91622
   A30        1.94497   0.00009   0.00114  -0.00062   0.00051   1.94548
   A31        1.87362   0.00003   0.00071  -0.00008   0.00065   1.87427
   A32        1.90379  -0.00018  -0.00146  -0.00055  -0.00202   1.90177
   A33        1.87783  -0.00004  -0.00048   0.00017  -0.00031   1.87752
   A34        1.96454  -0.00054  -0.00288   0.00020  -0.00198   1.96256
   A35        1.91115   0.00010   0.00028   0.00024   0.00033   1.91149
   A36        1.90790   0.00029   0.00259  -0.00076   0.00162   1.90952
   A37        1.90911   0.00032   0.00103   0.00130   0.00211   1.91122
   A38        1.90943   0.00000  -0.00001  -0.00034  -0.00056   1.90887
   A39        1.85869  -0.00016  -0.00089  -0.00069  -0.00149   1.85719
   A40        2.28450   0.00044   0.00040   0.00111   0.00258   2.28708
   A41        2.17167  -0.00054  -0.00095  -0.00037  -0.00241   2.16925
   A42        1.82700   0.00010   0.00056  -0.00077  -0.00018   1.82683
   A43        1.91042  -0.00021  -0.00043   0.00033  -0.00054   1.90988
   A44        2.23385  -0.00011  -0.00147  -0.00057  -0.00165   2.23220
   A45        2.13856   0.00033   0.00165   0.00038   0.00242   2.14099
   A46        1.91350   0.00017   0.00001   0.00097   0.00112   1.91462
   A47        2.18431  -0.00010   0.00040  -0.00063  -0.00031   2.18400
   A48        2.18535  -0.00007  -0.00040  -0.00032  -0.00079   2.18456
   A49        1.90463  -0.00001   0.00034  -0.00051  -0.00005   1.90459
   A50        2.17365  -0.00010  -0.00094   0.00028  -0.00071   2.17294
   A51        2.20483   0.00011   0.00059   0.00026   0.00081   2.20564
   A52        1.86915  -0.00005  -0.00054   0.00009  -0.00031   1.86884
   A53        2.07372  -0.00021  -0.00489  -0.00107  -0.00322   2.07050
   A54        2.33867   0.00024   0.00194   0.00058   0.00166   2.34033
   A55        1.94679  -0.00004  -0.00012  -0.00059  -0.00071   1.94608
   A56        1.94599  -0.00001   0.00024  -0.00029  -0.00005   1.94594
   A57        1.91710  -0.00003  -0.00068   0.00073   0.00005   1.91715
   A58        1.89776   0.00005   0.00071   0.00026   0.00097   1.89873
   A59        1.87635   0.00001  -0.00045  -0.00021  -0.00066   1.87569
   A60        1.87721   0.00003   0.00029   0.00013   0.00042   1.87763
   A61        1.96902   0.00009  -0.00101   0.00061   0.00014   1.96916
   A62        1.90909   0.00006   0.00063   0.00020   0.00076   1.90984
   A63        1.91039  -0.00008   0.00042  -0.00137  -0.00119   1.90920
   A64        1.90734  -0.00006  -0.00009   0.00068   0.00042   1.90776
   A65        1.90774  -0.00002  -0.00028   0.00034  -0.00010   1.90764
   A66        1.85690   0.00001   0.00042  -0.00053  -0.00004   1.85686
   A67        2.30144  -0.00028  -0.00134  -0.00113  -0.00188   2.29957
   A68        2.15262   0.00025   0.00105   0.00136   0.00186   2.15448
   A69        1.82912   0.00004   0.00031  -0.00023   0.00002   1.82914
   A70        1.90753  -0.00015  -0.00060   0.00000  -0.00069   1.90684
   A71        2.24113   0.00006   0.00016  -0.00008   0.00012   2.24125
   A72        2.13452   0.00010   0.00044   0.00009   0.00057   2.13509
   A73        1.91276   0.00009   0.00020   0.00024   0.00053   1.91329
   A74        2.18398   0.00001  -0.00015   0.00017  -0.00003   2.18395
   A75        2.18643  -0.00010  -0.00004  -0.00042  -0.00051   2.18592
   A76        1.90245  -0.00027  -0.00098  -0.00039  -0.00123   1.90122
   A77        2.17157   0.00002   0.00027  -0.00023  -0.00002   2.17155
   A78        2.20915   0.00025   0.00067   0.00064   0.00125   2.21041
   A79        1.87291   0.00030   0.00107   0.00040   0.00138   1.87429
   A80        2.15003   0.00005   0.00100  -0.00139   0.00039   2.15042
   A81        2.26024  -0.00035  -0.00210   0.00100  -0.00177   2.25847
   A82        1.97217  -0.00034  -0.00328  -0.00158  -0.00429   1.96789
   A83        2.16667  -0.00021   0.00114  -0.00160   0.00010   2.16677
   A84        2.14048   0.00055  -0.00146   0.00384   0.00294   2.14342
   A85        2.54003  -0.00024   0.00139   0.00035   0.00318   2.54321
   A86        1.72118  -0.00022  -0.00283  -0.00308  -0.00570   1.71547
   A87        1.56774   0.00017   0.00220  -0.00097   0.00084   1.56858
   A88        1.69652   0.00033   0.00199   0.00012   0.00131   1.69783
   A89        1.57119  -0.00033  -0.00343  -0.00058  -0.00345   1.56773
   A90        2.66289   0.00027   0.00229   0.00794   0.01012   2.67301
    D1       -3.12173   0.00007  -0.00074  -0.00868  -0.00948  -3.13121
    D2        1.03451  -0.00007  -0.00442  -0.00721  -0.01171   1.02280
    D3       -0.99614   0.00001  -0.00303  -0.00790  -0.01079  -1.00693
    D4        1.09033   0.00005  -0.00018  -0.01002  -0.01027   1.08005
    D5       -1.03662  -0.00009  -0.00387  -0.00855  -0.01250  -1.04912
    D6       -3.06727  -0.00001  -0.00248  -0.00925  -0.01158  -3.07886
    D7       -1.03785   0.00005  -0.00030  -0.01044  -0.01081  -1.04866
    D8        3.11839  -0.00009  -0.00398  -0.00897  -0.01303   3.10535
    D9        1.08773  -0.00001  -0.00259  -0.00966  -0.01212   1.07562
   D10       -0.31316   0.00011  -0.02722   0.05526   0.02820  -0.28496
   D11        2.81320   0.00011  -0.03153   0.05417   0.02299   2.83619
   D12        1.81275   0.00019  -0.02499   0.05529   0.03041   1.84316
   D13       -1.34407   0.00019  -0.02930   0.05421   0.02520  -1.31887
   D14       -2.43992   0.00008  -0.02549   0.05470   0.02906  -2.41086
   D15        0.68644   0.00008  -0.02981   0.05361   0.02385   0.71029
   D16        3.11720   0.00004   0.00019  -0.00738  -0.00663   3.11057
   D17        0.00244  -0.00019  -0.00748  -0.00687  -0.01423  -0.01179
   D18       -0.01134   0.00004   0.00386  -0.00645  -0.00218  -0.01352
   D19       -3.12610  -0.00019  -0.00382  -0.00594  -0.00978  -3.13588
   D20       -3.11751  -0.00003   0.00250   0.00003   0.00202  -3.11549
   D21        0.02310   0.00001   0.00188   0.00419   0.00591   0.02901
   D22        0.01225  -0.00002  -0.00087  -0.00081  -0.00203   0.01023
   D23       -3.13033   0.00001  -0.00149   0.00335   0.00186  -3.12847
   D24        0.00651  -0.00004  -0.00551   0.01148   0.00564   0.01216
   D25       -2.93947  -0.00013  -0.00364   0.00051  -0.00359  -2.94306
   D26        3.12308   0.00017   0.00160   0.01099   0.01271   3.13579
   D27        0.17710   0.00009   0.00347   0.00002   0.00347   0.18057
   D28       -0.00868   0.00000  -0.00258   0.00811   0.00568  -0.00299
   D29        3.12683  -0.00001  -0.00226   0.00159  -0.00030   3.12653
   D30        3.13391  -0.00004  -0.00196   0.00393   0.00178   3.13569
   D31       -0.01377  -0.00005  -0.00164  -0.00258  -0.00420  -0.01797
   D32        0.00137   0.00003   0.00488  -0.01185  -0.00686  -0.00549
   D33        2.90768   0.00011   0.00208   0.00037   0.00317   2.91086
   D34       -3.13400   0.00004   0.00455  -0.00519  -0.00075  -3.13474
   D35       -0.22768   0.00012   0.00175   0.00704   0.00929  -0.21840
   D36        0.51319  -0.00008   0.00314  -0.00473  -0.00100   0.51220
   D37        2.54500  -0.00004   0.00335  -0.00942  -0.00531   2.53969
   D38       -1.05385   0.00024   0.00588  -0.00230   0.00393  -1.04992
   D39       -2.37139  -0.00018   0.00588  -0.01831  -0.01228  -2.38367
   D40       -0.33958  -0.00013   0.00608  -0.02300  -0.01659  -0.35618
   D41        2.34475   0.00014   0.00862  -0.01588  -0.00735   2.33740
   D42       -1.07432  -0.00001   0.01140  -0.00509   0.00630  -1.06802
   D43        1.05319   0.00010   0.01095  -0.00312   0.00789   1.06108
   D44        3.08325   0.00013   0.01151  -0.00425   0.00720   3.09046
   D45        3.13549  -0.00012   0.01051  -0.00574   0.00476   3.14024
   D46       -1.02019   0.00000   0.01006  -0.00378   0.00635  -1.01384
   D47        1.00988   0.00003   0.01062  -0.00491   0.00566   1.01554
   D48        1.05741  -0.00011   0.01104  -0.00688   0.00416   1.06157
   D49       -3.09827   0.00001   0.01059  -0.00491   0.00575  -3.09252
   D50       -1.06820   0.00004   0.01115  -0.00604   0.00506  -1.06314
   D51        0.05092   0.00003   0.02203  -0.00399   0.01808   0.06900
   D52       -3.08445   0.00011   0.01994   0.00108   0.02108  -3.06337
   D53       -2.07775   0.00004   0.02291  -0.00535   0.01750  -2.06025
   D54        1.07007   0.00012   0.02082  -0.00028   0.02050   1.09057
   D55        2.17566   0.00005   0.02342  -0.00506   0.01842   2.19408
   D56       -0.95971   0.00013   0.02132   0.00001   0.02142  -0.93829
   D57       -3.12549  -0.00015  -0.00235  -0.00159  -0.00394  -3.12943
   D58       -0.01224   0.00019   0.00413   0.00405   0.00816  -0.00408
   D59        0.01080  -0.00022  -0.00059  -0.00592  -0.00651   0.00429
   D60        3.12405   0.00013   0.00589  -0.00027   0.00559   3.12963
   D61        3.13100  -0.00012  -0.00072  -0.00249  -0.00323   3.12776
   D62       -0.01788   0.00004   0.00207   0.00024   0.00228  -0.01560
   D63       -0.00573  -0.00006  -0.00238   0.00147  -0.00091  -0.00664
   D64        3.12858   0.00010   0.00041   0.00419   0.00460   3.13318
   D65       -0.01214   0.00041   0.00335   0.00831   0.01168  -0.00046
   D66        3.07632   0.00009  -0.01422   0.00184  -0.01264   3.06368
   D67       -3.12724   0.00010  -0.00275   0.00306   0.00042  -3.12682
   D68       -0.03878  -0.00022  -0.02033  -0.00341  -0.02390  -0.06268
   D69       -0.00168   0.00032   0.00461   0.00371   0.00831   0.00664
   D70       -3.13112   0.00009   0.00143   0.00083   0.00221  -3.12892
   D71       -3.13598   0.00016   0.00180   0.00099   0.00280  -3.13318
   D72        0.01776  -0.00007  -0.00138  -0.00189  -0.00331   0.01445
   D73        0.00832  -0.00044  -0.00483  -0.00727  -0.01209  -0.00376
   D74       -3.06854  -0.00003   0.01738   0.00069   0.01788  -3.05066
   D75        3.13750  -0.00021  -0.00158  -0.00432  -0.00585   3.13165
   D76        0.06064   0.00021   0.02063   0.00364   0.02412   0.08476
   D77       -0.22322   0.00013  -0.01194  -0.00381  -0.01538  -0.23861
   D78       -2.26187   0.00024  -0.01076   0.00176  -0.00911  -2.27098
   D79        1.34275  -0.00003  -0.01272  -0.00636  -0.01898   1.32377
   D80        2.84774  -0.00031  -0.03573  -0.01245  -0.04792   2.79982
   D81        0.80910  -0.00021  -0.03455  -0.00688  -0.04165   0.76745
   D82       -1.86947  -0.00048  -0.03651  -0.01500  -0.05152  -1.92099
   D83       -1.06575  -0.00001  -0.00395  -0.00078  -0.00470  -1.07045
   D84        3.09065  -0.00004  -0.00360  -0.00221  -0.00587   3.08477
   D85        1.06249  -0.00003  -0.00469  -0.00091  -0.00558   1.05691
   D86        1.05963   0.00002  -0.00295  -0.00107  -0.00398   1.05564
   D87       -1.06717  -0.00001  -0.00260  -0.00250  -0.00516  -1.07232
   D88       -3.09532   0.00000  -0.00369  -0.00120  -0.00487  -3.10019
   D89        3.13882   0.00003  -0.00287  -0.00062  -0.00346   3.13536
   D90        1.01202   0.00000  -0.00252  -0.00205  -0.00463   1.00739
   D91       -1.01613   0.00001  -0.00362  -0.00075  -0.00434  -1.02047
   D92        0.03897  -0.00006  -0.00023  -0.00016  -0.00051   0.03847
   D93       -3.10091  -0.00013  -0.00334   0.00064  -0.00289  -3.10380
   D94        2.16675   0.00004  -0.00017   0.00099   0.00086   2.16761
   D95       -0.97313  -0.00003  -0.00329   0.00179  -0.00153  -0.97466
   D96       -2.09075   0.00000   0.00012   0.00094   0.00099  -2.08976
   D97        1.05254  -0.00007  -0.00299   0.00174  -0.00139   1.05115
   D98       -3.13976  -0.00003   0.00001  -0.00061  -0.00082  -3.14058
   D99        0.00368   0.00000  -0.00099  -0.00200  -0.00304   0.00064
   D100       0.00036   0.00002   0.00270  -0.00131   0.00124   0.00160
   D101      -3.13939   0.00006   0.00170  -0.00269  -0.00098  -3.14037
   D102       3.13986   0.00001  -0.00201   0.00308   0.00128   3.14113
   D103      -0.00707  -0.00001  -0.00007   0.00044   0.00044  -0.00663
   D104      -0.00042  -0.00004  -0.00440   0.00370  -0.00056  -0.00098
   D105       3.13583  -0.00006  -0.00246   0.00106  -0.00140   3.13444
   D106      -0.00017   0.00000  -0.00008  -0.00154  -0.00149  -0.00167
   D107       3.13884   0.00008   0.00420   0.00103   0.00540  -3.13894
   D108       3.13971  -0.00003   0.00085  -0.00025   0.00056   3.14027
   D109      -0.00446   0.00005   0.00513   0.00231   0.00746   0.00300
   D110       0.00033   0.00004   0.00453  -0.00481  -0.00036  -0.00003
   D111       3.13687  -0.00003   0.00117  -0.00187  -0.00086   3.13602
   D112      -3.13592   0.00006   0.00258  -0.00218   0.00048  -3.13544
   D113       0.00063  -0.00001  -0.00078   0.00076  -0.00002   0.00061
   D114      -0.00010  -0.00003  -0.00272   0.00386   0.00112   0.00102
   D115      -3.13890  -0.00011  -0.00718   0.00109  -0.00635   3.13794
   D116      -3.13650   0.00005   0.00075   0.00085   0.00164  -3.13486
   D117       0.00788  -0.00003  -0.00371  -0.00192  -0.00583   0.00205
   D118      -1.49826   0.00005  -0.00698   0.00263  -0.00533  -1.50359
   D119       1.10712  -0.00017  -0.00579   0.00154  -0.00393   1.10319
   D120       2.92483  -0.00008  -0.00803   0.00538  -0.00283   2.92201
   D121       1.64015   0.00014  -0.00181   0.00580   0.00319   1.64334
   D122      -2.03765  -0.00008  -0.00062   0.00471   0.00458  -2.03307
   D123      -0.21994   0.00001  -0.00285   0.00854   0.00569  -0.21425
   D124      -0.45985  -0.00001   0.01019   0.00474   0.01558  -0.44427
   D125      -2.99989   0.00023   0.00880   0.00438   0.01239  -2.98750
   D126       1.43600   0.00001   0.00983   0.00092   0.01084   1.44684
   D127       2.78270   0.00006   0.03415  -0.00387   0.03097   2.81367
   D128       0.24266   0.00030   0.03277  -0.00423   0.02778   0.27043
   D129      -1.60464   0.00007   0.03379  -0.00769   0.02623  -1.57841
         Item               Value     Threshold  Converged?
 Maximum Force            0.001043     0.000450     NO 
 RMS     Force            0.000177     0.000300     YES
 Maximum Displacement     0.104137     0.001800     NO 
 RMS     Displacement     0.018136     0.001200     NO 
 Predicted change in Energy=-5.587650D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756970   -2.925926    3.048504
      2          6           0       -1.882470   -3.949523    2.288915
      3          6           0       -0.957634   -3.293693    1.298973
      4          6           0       -0.959644   -2.022191    0.750712
      5          7           0        0.168405   -3.919282    0.741066
      6          6           0        0.812838   -3.049756   -0.091677
      7          7           0        0.151742   -1.878481   -0.105385
      8          6           0       -1.587984    3.968646    2.839381
      9          6           0       -0.671052    4.664332    1.809560
     10          6           0       -0.065539    3.693967    0.831355
     11          6           0       -0.252172    2.331712    0.668441
     12          7           0        0.874260    4.044123   -0.151268
     13          6           0        1.235098    2.933020   -0.860317
     14          7           0        0.561871    1.869623   -0.385869
     15          6           0        5.760486    0.222900    2.232582
     16          6           0        6.001305   -0.157023    0.755953
     17          6           0        4.725293   -0.259012   -0.036379
     18          6           0        3.402055   -0.036539    0.311901
     19          7           0        4.682112   -0.633755   -1.389539
     20          6           0        3.386712   -0.634471   -1.824407
     21          7           0        2.582938   -0.273944   -0.804560
     22          1           0       -3.402946   -3.447341    3.761879
     23          1           0       -3.410194   -2.369258    2.364977
     24          1           0       -2.142035   -2.213974    3.612095
     25          1           0       -2.530312   -4.667904    1.766787
     26          1           0       -1.290233   -4.531208    3.009224
     27          1           0       -1.660901   -1.224091    0.927909
     28          1           0        0.456767   -4.874409    0.927545
     29          1           0        1.714662   -3.279347   -0.634567
     30          1           0       -2.432542    3.466745    2.351190
     31          1           0       -2.002603    4.711560    3.527834
     32          1           0       -1.034903    3.234729    3.438014
     33          1           0       -1.244606    5.426895    1.262976
     34          1           0        0.131747    5.198667    2.337464
     35          1           0       -0.892115    1.678525    1.238411
     36          1           0        1.230275    4.981026   -0.311552
     37          1           0        1.952198    2.928543   -1.665078
     38          1           0        5.278248    1.204124    2.321790
     39          1           0        5.140054   -0.523408    2.743525
     40          1           0        6.716318    0.277157    2.762891
     41          1           0        6.536794   -1.116170    0.707770
     42          1           0        6.659995    0.589871    0.289585
     43          1           0        3.003111    0.268872    1.264403
     44          1           0        5.490992   -0.863150   -1.958191
     45          1           0        3.080838   -0.881878   -2.828821
     46          8           0       -1.220487    0.061851   -1.650250
     47          1           0       -1.750798   -0.708246   -1.933744
     48          1           0       -1.616572    0.912977   -1.919603
     49         29           0        0.609186   -0.073164   -0.766781
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.545793   0.000000
     3  C    2.536478   1.505131   0.000000
     4  C    3.054009   2.632924   1.384671   0.000000
     5  N    3.856014   2.569599   1.403775   2.207157   0.000000
     6  C    4.756007   3.706951   2.264505   2.215220   1.365588
     7  N    4.416420   3.762965   2.281614   1.410225   2.209440
     8  C    6.996098   7.942741   7.450622   6.375537   8.349085
     9  C    7.968567   8.711820   7.979536   6.775989   8.690500
    10  C    7.482148   7.990535   7.059879   5.786224   7.617377
    11  C    6.291381   6.688626   5.704422   4.411774   6.265547
    12  N    8.485632   8.800706   7.700817   6.401322   8.044271
    13  C    8.095848   8.185737   6.945687   5.653886   7.117324
    14  N    6.768081   6.855052   5.639807   4.330478   5.910687
    15  C    9.117450   8.707874   7.640105   7.238544   7.117138
    16  C    9.467312   8.881832   7.652477   7.206503   6.941003
    17  C    8.521338   7.917664   6.579371   6.003900   5.896374
    18  C    7.332881   6.866311   5.530845   4.812461   5.071130
    19  N    8.960482   8.223083   6.790443   6.191756   5.975594
    20  C    8.169508   7.461452   5.974974   5.239066   5.265846
    21  N    7.098854   6.558912   5.106798   4.245600   4.637608
    22  H    1.094559   2.175696   3.474055   4.131332   4.701338
    23  H    1.097174   2.199309   2.829487   2.954912   4.224456
    24  H    1.096657   2.197797   2.814096   3.101990   4.060667
    25  H    2.174548   1.099267   2.140238   3.240248   2.982551
    26  H    2.174808   1.099066   2.137060   3.391951   2.765252
    27  H    2.931644   3.054408   2.217099   1.077090   3.262717
    28  H    4.315456   2.860205   2.153405   3.189457   1.014985
    29  H    5.803914   4.683508   3.298477   3.263641   2.166286
    30  H    6.438769   7.436901   6.999003   5.904183   7.994424
    31  H    7.689605   8.750069   8.375193   7.358231   9.325812
    32  H    6.408659   7.324771   6.870354   5.904444   7.739596
    33  H    8.674386   9.453921   8.725383   7.472114   9.466784
    34  H    8.652126   9.367434   8.624697   7.473266   9.256718
    35  H    5.287258   5.810274   4.973019   3.733324   5.719047
    36  H    9.471430   9.808482   8.709289   7.414121   9.025023
    37  H    8.869551   8.811727   7.481240   6.230941   7.474233
    38  H    9.063672   8.822530   7.756464   7.196435   7.406650
    39  H    8.260030   7.826926   6.851497   6.589686   6.345005
    40  H   10.004224   9.593155   8.589737   8.261734   8.035735
    41  H    9.753374   9.022855   7.826722   7.551112   6.958083
    42  H   10.423612   9.878113   8.609832   8.068110   7.916882
    43  H    6.824096   6.535548   5.327342   4.606112   5.084296
    44  H    9.866657   9.051605   7.622430   7.091702   6.704913
    45  H    8.532356   7.761192   6.258178   5.517143   5.518350
    46  O    5.776321   5.660951   4.475118   3.189966   4.847353
    47  H    5.545565   5.324853   4.214748   3.091711   4.598772
    48  H    6.381205   6.436321   5.337556   4.022107   5.797934
    49  Cu   5.833152   5.529176   4.134498   2.926212   4.154577
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.345036   0.000000
     8  C    7.975776   6.774008   0.000000
     9  C    8.082313   6.866761   1.544434   0.000000
    10  C    6.863041   5.654809   2.534849   1.505038   0.000000
    11  C    5.538251   4.299730   3.029345   2.630348   1.384598
    12  N    7.094395   5.966688   3.874574   2.572448   1.404058
    13  C    6.046712   4.989401   4.767608   3.709325   2.265491
    14  N    4.934554   3.780894   4.407949   3.761702   2.281120
    15  C    6.371160   6.429611   8.270359   7.827512   6.924905
    16  C    6.000547   6.158141   8.885895   8.299150   7.186265
    17  C    4.806102   4.852299   8.124072   7.534410   6.271449
    18  C    3.993294   3.759177   6.879691   6.397763   5.119640
    19  N    4.742657   4.870590   8.853246   8.182928   6.797186
    20  C    3.932021   3.868802   8.227223   7.599241   6.140560
    21  N    3.368469   2.995679   6.976709   6.465960   5.043309
    22  H    5.725451   5.482048   7.690380   8.779181   8.409788
    23  H    4.932770   4.362447   6.611697   7.568539   7.092349
    24  H    4.811209   4.381054   6.255305   7.261131   6.851870
    25  H    4.153184   4.298758   8.753767   9.515740   8.767612
    26  H    4.029044   4.337862   8.506763   9.294113   8.596307
    27  H    3.239134   2.186686   5.533856   6.035780   5.171247
    28  H    2.120131   3.183641   9.275545   9.645595   8.584819
    29  H    1.077372   2.164527   8.689602   8.646816   7.344736
    30  H    7.678859   6.425319   1.097048   2.197823   2.822098
    31  H    9.014743   7.827523   1.094439   2.174334   3.472566
    32  H    7.440941   6.333144   1.096766   2.197275   2.818730
    33  H    8.827331   7.562454   2.174730   1.099645   2.139985
    34  H    8.625607   7.486918   2.173097   1.099401   2.138085
    35  H    5.199292   3.943060   2.879582   3.047970   2.216061
    36  H    8.044629   6.946839   4.346938   2.866086   2.154504
    37  H    6.286000   5.364864   5.822787   4.686950   3.299895
    38  H    6.622703   6.455594   7.419948   6.901419   6.080853
    39  H    5.757222   5.902183   8.090379   7.845628   6.967125
    40  H    7.353094   7.481139   9.088144   8.644615   7.835751
    41  H    6.094386   6.481607   9.818917   9.304901   8.169668
    42  H    6.897934   6.971808   9.270746   8.523837   7.427094
    43  H    4.201135   3.823316   6.103035   5.754714   4.619027
    44  H    5.490924   5.742071   9.822161   9.095041   7.708690
    45  H    4.163590   4.121883   8.800795   8.145655   6.650934
    46  O    4.030590   2.834521   5.962792   5.784029   4.548026
    47  H    3.930408   2.886521   6.684501   6.636473   5.464920
    48  H    4.994658   3.769690   5.655604   5.373390   4.208013
    49  Cu   3.058977   1.976327   5.845356   5.542599   4.147357
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207515   0.000000
    13  C    2.215998   1.366567   0.000000
    14  N    1.409880   2.209315   1.345046   0.000000
    15  C    6.560922   6.645276   6.114730   6.049263   0.000000
    16  C    6.731080   6.690237   5.905711   5.915952   1.543623
    17  C    5.655420   5.775865   4.800979   4.689062   2.540088
    18  C    4.369108   4.822455   3.858507   3.490985   3.052626
    19  N    6.113627   6.157564   4.988373   4.924494   3.875115
    20  C    5.315450   5.567858   4.276202   4.039753   4.777976
    21  N    4.122745   4.689571   3.479138   2.975717   4.423562
    22  H    7.272838   9.472551   9.142492   7.822639   9.988889
    23  H    5.911891   8.112921   7.752124   6.427486   9.530907
    24  H    5.735847   7.900931   7.609143   6.322230   8.383988
    25  H    7.442506   9.548269   8.879980   7.545514   9.637129
    26  H    7.325060   9.392020   8.778687   7.478475   8.539166
    27  H    3.833480   5.945228   5.372722   4.029615   7.672871
    28  H    7.245544   8.993239   8.047248   6.871540   7.470951
    29  H    6.086891   7.387358   6.234938   5.282298   6.070829
    30  H    2.978919   4.186956   4.904103   4.359909   8.812623
    31  H    4.111425   4.717796   5.736008   5.474505   9.060425
    32  H    3.016396   4.145234   4.870276   4.362944   7.530039
    33  H    3.304324   2.898575   4.108128   4.316970   8.780263
    34  H    3.339531   2.842197   4.071406   4.322509   7.513453
    35  H    1.077518   3.263026   3.240904   2.188351   6.882174
    36  H    3.190125   1.015000   2.120258   3.183255   7.045226
    37  H    3.265082   2.167507   1.077910   2.165801   6.084022
    38  H    5.881375   5.794542   5.427886   5.478915   1.096956
    39  H    6.444671   6.887609   6.339026   6.039822   1.096801
    40  H    7.560937   7.537373   7.086961   7.094212   1.094434
    41  H    7.614427   7.709141   6.852942   6.768361   2.172743
    42  H    7.138319   6.752846   6.020143   6.267464   2.172332
    43  H    3.899660   4.559457   3.839009   3.353423   2.922773
    44  H    7.077448   6.975708   5.807655   5.851194   4.337593
    45  H    5.802323   6.025260   4.672816   4.459144   5.832568
    46  O    3.386182   4.742721   3.859729   2.836107   7.989763
    47  H    4.273007   5.714295   4.829767   3.793385   8.639717
    48  H    3.251517   4.374394   3.651669   2.830747   8.493400
    49  Cu   2.930056   4.171471   3.072077   1.980342   5.968227
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505456   0.000000
    18  C    2.639659   1.386273   0.000000
    19  N    2.563333   1.404756   2.211360   0.000000
    20  C    3.704364   2.264909   2.218461   1.366445   0.000000
    21  N    3.759535   2.275964   1.404920   2.208664   1.347635
    22  H   10.406811   9.521579   8.357269   9.991073   9.231375
    23  H    9.800982   8.741041   7.487552   9.088112   8.170579
    24  H    8.871448   8.018319   6.809511   8.607115   7.913118
    25  H    9.703520   8.679489   7.665455   8.846232   8.011019
    26  H    8.796434   7.982100   7.035280   8.379032   7.773183
    27  H    7.738062   6.530291   5.236723   6.778855   5.779385
    28  H    7.281831   6.360138   5.697255   6.419156   5.842507
    29  H    5.482495   4.306292   3.776096   4.046591   3.347662
    30  H    9.316988   8.415245   7.104521   9.023606   8.253442
    31  H    9.769799   9.092567   7.880165   9.871087   9.288231
    32  H    8.258671   7.580072   6.337221   8.423461   7.887614
    33  H    9.161901   8.346110   7.234992   8.882190   8.229288
    34  H    8.101624   7.518115   6.496553   8.283328   7.870290
    35  H    7.149912   6.077369   4.715905   6.582155   5.747971
    36  H    7.092379   6.304670   5.502843   6.678548   6.202641
    37  H    5.637143   4.528048   3.847368   4.496479   3.844253
    38  H    2.197130   2.829750   3.016454   4.184153   4.914193
    39  H    2.196915   2.823083   3.028279   4.159820   4.894134
    40  H    2.174295   3.476718   4.134017   4.712795   5.741137
    41  H    1.099560   2.137759   3.338998   2.840999   4.070255
    42  H    1.099647   2.137738   3.317689   2.868577   4.084404
    43  H    3.070680   2.221847   1.076890   3.267597   3.240976
    44  H    2.850545   2.155142   3.193785   1.015024   2.120893
    45  H    4.680292   3.299988   3.268319   2.167296   1.078710
    46  O    7.615248   6.169265   5.022710   5.949161   4.662776
    47  H    8.223954   6.763251   5.660919   6.456318   5.139203
    48  H    8.144664   6.718582   5.573850   6.507440   5.237987
    49  Cu   5.603633   4.184539   2.994163   4.158223   3.024614
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.170288   0.000000
    23  H    7.096051   1.764553   0.000000
    24  H    6.752476   1.770176   1.785397   0.000000
    25  H    7.215540   2.496328   2.532942   3.094785   0.000000
    26  H    6.904397   2.490946   3.095693   2.541376   1.760719
    27  H    4.681281   4.001118   2.537046   2.901071   3.649581
    28  H    5.355844   4.996734   4.826529   4.586774   3.109600
    29  H    3.132929   6.748842   6.007469   5.834662   5.070936
    30  H    7.007607   7.122942   5.917342   5.826220   8.156200
    31  H    8.040652   8.281509   7.312423   6.927450   9.557934
    32  H    6.587791   7.096659   6.180460   5.562770   8.214673
    33  H    7.171078   9.468632   8.166038   8.044042  10.188809
    34  H    6.769796   9.448622   8.355813   7.857609  10.235304
    35  H    4.479047   6.240726   4.898411   4.727391   6.575715
    36  H    5.448621  10.444947   9.095297   8.862026  10.562355
    37  H    3.375537   9.938879   8.547707   8.429518   9.464491
    38  H    4.384455   9.953547   9.394676   8.270966   9.785823
    39  H    4.380637   9.086763   8.755410   7.526038   8.772991
    40  H    5.487737  10.829098  10.474163   9.241066  10.533091
    41  H    4.316187  10.656470  10.161650   9.217503   9.795343
    42  H    4.308796  11.385020  10.699178   9.817146  10.690559
    43  H    2.179863   7.815701   7.021501   6.176465   7.432558
    44  H    3.183521  10.885741  10.009458   9.545466   9.627717
    45  H    2.171432   9.594705   8.445196   8.398707   8.181602
    46  O    3.910753   6.809455   5.179494   5.806970   5.980164
    47  H    4.499438   6.532407   4.898118   5.759914   5.475441
    48  H    4.504219   7.381242   5.687511   6.376019   6.750602
    49  Cu   1.984298   6.927555   5.588861   5.597038   6.114494
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.925085   0.000000
    28  H    2.739194   4.220111   0.000000
    29  H    4.886079   4.249687   2.562561   0.000000
    30  H    8.105870   4.962369   8.941461   8.463085   0.000000
    31  H    9.284675   6.489093  10.232341   9.746704   1.766042
    32  H    7.781955   5.154956   8.618912   8.159608   1.785613
    33  H   10.110157   6.672420  10.446245   9.389174   2.537240
    34  H    9.856153   6.815589  10.176462   9.122243   3.094402
    35  H    6.469549   3.018712   6.697542   5.906254   2.609391
    36  H   10.385716   6.956913   9.963095   8.280865   4.774879
    37  H    9.381383   6.084606   8.357276   6.297323   5.970428
    38  H    8.747087   7.482708   7.882839   6.445207   8.035957
    39  H    7.581665   7.073924   6.645462   5.544368   8.568515
    40  H    9.342693   8.706245   8.311985   7.014842   9.697660
    41  H    8.844294   8.201360   7.151181   5.452904  10.205534
    42  H    9.840122   8.540212   8.291283   6.346748   9.757092
    43  H    6.672179   4.908683   5.748972   4.225641   6.399517
    44  H    9.171416   7.720714   7.054154   4.674468  10.005056
    45  H    8.155160   6.059226   6.077527   3.525485   8.725847
    46  O    6.543069   2.914535   5.815915   4.561833   5.392022
    47  H    6.265787   2.909164   5.515182   4.506422   6.021295
    48  H    7.351121   3.560526   6.774867   5.506725   5.042540
    49  Cu   6.143302   3.057760   5.093714   3.393990   5.612914
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767920   0.000000
    33  H    2.493159   3.095215   0.000000
    34  H    2.491928   2.535614   1.760954   0.000000
    35  H    3.959033   2.698223   3.764987   3.827220   0.000000
    36  H    5.026429   4.715912   2.966980   2.876007   4.220596
    37  H    6.766530   5.920985   5.003480   4.948519   4.252400
    38  H    8.171135   6.724967   7.842225   6.514837   6.282686
    39  H    8.890308   7.261955   8.852231   7.615127   6.595524
    40  H    9.811659   8.323728   9.599263   8.231575   7.885183
    41  H   10.716179   9.149598  10.181853   9.140990   7.954910
    42  H   10.124978   8.724639   9.318100   8.249414   7.688940
    43  H    7.065251   5.461359   6.681938   5.805090   4.142533
    44  H   10.831797   9.407387   9.762625   9.160774   7.577759
    45  H    9.875980   8.553303   8.674842   8.506507   6.235575
    46  O    7.003146   5.999335   6.105011   6.642084   3.326534
    47  H    7.698477   6.701891   6.936513   7.528534   4.061599
    48  H    6.652279   5.867958   5.535578   6.288591   3.329258
    49  Cu   6.939650   5.596917   6.148748   6.136488   3.056651
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562399   0.000000
    38  H    6.130707   5.470955   0.000000
    39  H    7.410712   6.443149   1.783626   0.000000
    40  H    7.853359   7.023788   1.766885   1.768018   0.000000
    41  H    8.147022   6.558097   3.093988   2.539005   2.489400
    42  H    7.008956   5.608337   2.533059   3.093773   2.493633
    43  H    5.275507   4.093913   2.677501   2.716990   4.004178
    44  H    7.417515   5.194797   4.757848   4.727019   5.009026
    45  H    6.643408   4.140946   5.975684   5.951462   6.769588
    46  O    5.656557   4.275988   7.701652   7.752694   9.083779
    47  H    6.624660   5.197172   8.436481   8.330357   9.732495
    48  H    5.219136   4.106508   8.100168   8.334264   9.579513
    49  Cu   5.112516   3.408939   5.742027   5.749237   7.062462
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760862   0.000000
    43  H    3.836026   3.798172   0.000000
    44  H    2.874903   2.920673   4.225652   0.000000
    45  H    4.950353   4.969996   4.252616   2.562652   0.000000
    46  O    8.192888   8.132881   5.135839   6.781918   4.558624
    47  H    8.707938   8.796007   5.812276   7.243488   4.916912
    48  H    8.803290   8.572425   5.647498   7.326226   5.110171
    49  Cu   6.196669   6.178011   3.158096   5.086803   3.318899
                   46         47         48         49
    46  O    0.000000
    47  H    0.977061   0.000000
    48  H    0.976653   1.626832   0.000000
    49  Cu   2.036283   2.708257   2.693598   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.078149    1.160739    1.717943
      2          6           0       -5.134478   -0.290909    1.189719
      3          6           0       -3.879895   -0.686055    0.458076
      4          6           0       -2.850896    0.076449   -0.068291
      5          7           0       -3.511925   -2.013669    0.188590
      6          6           0       -2.309299   -2.035903   -0.457960
      7          7           0       -1.874759   -0.774270   -0.627009
      8          6           0        0.809018    4.938795    1.831734
      9          6           0        2.094539    4.569155    1.059673
     10          6           0        1.938348    3.307484    0.254111
     11          6           0        0.838386    2.493111    0.044363
     12          7           0        2.975906    2.696638   -0.468190
     13          6           0        2.510767    1.562903   -1.073001
     14          7           0        1.206361    1.411568   -0.781845
     15          6           0        2.949888   -2.961224    3.017154
     16          6           0        3.074665   -3.651314    1.642026
     17          6           0        2.298271   -2.946048    0.562115
     18          6           0        1.539085   -1.786252    0.578383
     19          7           0        2.220521   -3.407327   -0.762467
     20          6           0        1.446216   -2.556604   -1.499959
     21          7           0        1.015786   -1.557050   -0.705137
     22          1           0       -6.004861    1.397878    2.249948
     23          1           0       -4.979646    1.883512    0.898378
     24          1           0       -4.245355    1.300275    2.417685
     25          1           0       -6.000482   -0.403874    0.522137
     26          1           0       -5.297477   -0.980363    2.029975
     27          1           0       -2.750027    1.148796   -0.063698
     28          1           0       -4.059577   -2.831829    0.435339
     29          1           0       -1.798173   -2.932990   -0.765715
     30          1           0       -0.031507    5.118861    1.150113
     31          1           0        0.970747    5.858958    2.401770
     32          1           0        0.528496    4.153145    2.543743
     33          1           0        2.374085    5.398010    0.393285
     34          1           0        2.925040    4.447920    1.769780
     35          1           0       -0.157567    2.611641    0.438156
     36          1           0        3.926910    3.045454   -0.532558
     37          1           0        3.111210    0.903761   -1.678716
     38          1           0        3.343820   -1.937785    2.990637
     39          1           0        1.907870   -2.929952    3.358027
     40          1           0        3.525734   -3.515643    3.764687
     41          1           0        2.724950   -4.690752    1.721411
     42          1           0        4.134644   -3.701716    1.353709
     43          1           0        1.343897   -1.125853    1.406311
     44          1           0        2.675361   -4.242246   -1.117859
     45          1           0        1.232217   -2.682059   -2.549759
     46          8           0       -1.080623    1.245032   -2.450818
     47          1           0       -1.948004    1.055167   -2.858556
     48          1           0       -0.666228    2.055533   -2.804676
     49         29           0       -0.132521   -0.000734   -1.148659
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1922009      0.1767310      0.1186693
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2225.4162797440 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13242 LenP2D=   51996.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.48D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000457   -0.000473    0.000530 Ang=   0.10 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.59070825     A.U. after   16 cycles
            NFock= 16  Conv=0.40D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13242 LenP2D=   51996.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000044672    0.000098390    0.000059904
      3        6           0.000052500    0.000416870   -0.000182855
      4        6           0.000507983    0.000004581    0.000740323
      5        7          -0.000260682   -0.000412407   -0.000364000
      6        6           0.000502812    0.000219485    0.000377834
      7        7          -0.001006796   -0.000152438   -0.000265915
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000126667    0.000114235   -0.000145426
     10        6          -0.000148860   -0.000373709    0.000073447
     11        6           0.000015545    0.000130160   -0.000129716
     12        7           0.000431482    0.000302407   -0.000036536
     13        6          -0.000014053    0.000117782    0.000252141
     14        7          -0.000685552   -0.000058660    0.000029538
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000112359    0.000023175    0.000072683
     17        6           0.000098058   -0.000067543   -0.000162751
     18        6          -0.000049845   -0.000157274   -0.000075050
     19        7           0.000224389    0.000157208    0.000138752
     20        6          -0.000106318   -0.000090191    0.000060914
     21        7          -0.000337129    0.000254895    0.000230246
     22        1          -0.000003630    0.000017345   -0.000082202
     23        1          -0.000096104    0.000052533    0.000061368
     24        1           0.000027885   -0.000014079   -0.000121318
     25        1          -0.000063172   -0.000178619    0.000018152
     26        1           0.000050465    0.000096502    0.000001428
     27        1           0.000071563    0.000088400   -0.000016944
     28        1          -0.000018777   -0.000034407   -0.000036449
     29        1           0.000045326    0.000012132    0.000121670
     30        1          -0.000079509   -0.000031344    0.000021165
     31        1           0.000032994   -0.000032875   -0.000052912
     32        1           0.000054230   -0.000070126   -0.000012798
     33        1          -0.000020036   -0.000106803   -0.000000876
     34        1           0.000091946    0.000026219   -0.000035352
     35        1          -0.000082301   -0.000026495   -0.000191085
     36        1          -0.000033310    0.000057464    0.000033998
     37        1          -0.000080226    0.000004234   -0.000036157
     38        1          -0.000057688    0.000007697    0.000003757
     39        1          -0.000022095   -0.000031263    0.000055399
     40        1          -0.000016508   -0.000043438   -0.000082110
     41        1          -0.000019519   -0.000037685    0.000005726
     42        1           0.000051820   -0.000012519   -0.000070558
     43        1          -0.000022660    0.000028735   -0.000001895
     44        1           0.000010407    0.000021072   -0.000035403
     45        1           0.000045210    0.000001575   -0.000004472
     46        8           0.000005221    0.000267827    0.000354999
     47        1           0.000218014   -0.000029907    0.000165344
     48        1           0.000019969   -0.000012040   -0.000173446
     49       29           0.000695087   -0.000472936   -0.000552765
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001006796 RMS     0.000202785

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000365948 RMS     0.000100553
 Search for a local minimum.
 Step number  22 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   20   21   22
 DE= -1.08D-04 DEPred=-5.59D-05 R= 1.93D+00
 TightC=F SS=  1.41D+00  RLast= 1.51D-01 DXNew= 4.0447D+00 4.5432D-01
 Trust test= 1.93D+00 RLast= 1.51D-01 DXMaxT set to 2.41D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0
     Eigenvalues ---    0.00058   0.00127   0.00224   0.00231   0.00243
     Eigenvalues ---    0.00267   0.00688   0.00824   0.01371   0.01383
     Eigenvalues ---    0.01464   0.01529   0.01599   0.01755   0.01825
     Eigenvalues ---    0.01855   0.01856   0.01869   0.01930   0.02023
     Eigenvalues ---    0.02037   0.02147   0.02176   0.02249   0.02255
     Eigenvalues ---    0.02285   0.02828   0.03124   0.03712   0.03914
     Eigenvalues ---    0.04018   0.04093   0.04208   0.04315   0.04913
     Eigenvalues ---    0.05269   0.05301   0.05319   0.05334   0.05360
     Eigenvalues ---    0.05400   0.05572   0.05589   0.05608   0.06260
     Eigenvalues ---    0.07816   0.09369   0.09384   0.09453   0.09731
     Eigenvalues ---    0.10678   0.11364   0.12696   0.12909   0.13021
     Eigenvalues ---    0.13498   0.13822   0.13972   0.15331   0.15622
     Eigenvalues ---    0.15949   0.15995   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16005
     Eigenvalues ---    0.16010   0.16020   0.16030   0.16060   0.16091
     Eigenvalues ---    0.16118   0.16222   0.16454   0.22090   0.22211
     Eigenvalues ---    0.22541   0.22788   0.22879   0.23390   0.23528
     Eigenvalues ---    0.23655   0.23940   0.24313   0.24843   0.25027
     Eigenvalues ---    0.27228   0.27281   0.28090   0.30572   0.31897
     Eigenvalues ---    0.32147   0.32181   0.33691   0.33722   0.33770
     Eigenvalues ---    0.33864   0.33893   0.33947   0.34024   0.34034
     Eigenvalues ---    0.34076   0.34097   0.34165   0.34235   0.34278
     Eigenvalues ---    0.34398   0.34460   0.36138   0.36205   0.36327
     Eigenvalues ---    0.36345   0.36370   0.36435   0.39277   0.39757
     Eigenvalues ---    0.40486   0.42561   0.42850   0.43016   0.45397
     Eigenvalues ---    0.45421   0.45539   0.45577   0.45589   0.46982
     Eigenvalues ---    0.47639   0.49397   0.49733   0.49881   0.53365
     Eigenvalues ---    0.54473   0.54728   0.619081000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21   20   19   18
 RFO step:  Lambda=-1.32471265D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.37931    0.22327   -0.67944    0.07080    0.00607
 Iteration  1 RMS(Cart)=  0.04933167 RMS(Int)=  0.00140481
 Iteration  2 RMS(Cart)=  0.00252037 RMS(Int)=  0.00009295
 New curvilinear step failed, DQL= 2.28D-05 SP=-1.26D-01.
 ITry= 1 IFail=1 DXMaxC= 2.64D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04738844 RMS(Int)=  0.00130883
 Iteration  2 RMS(Cart)=  0.00235046 RMS(Int)=  0.00009024
 New curvilinear step failed, DQL= 1.98D-05 SP=-1.35D-01.
 ITry= 2 IFail=1 DXMaxC= 2.56D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04545994 RMS(Int)=  0.00121645
 Iteration  2 RMS(Cart)=  0.00218675 RMS(Int)=  0.00008756
 New curvilinear step failed, DQL= 1.72D-05 SP=-1.43D-01.
 ITry= 3 IFail=1 DXMaxC= 2.47D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04354826 RMS(Int)=  0.00112765
 Iteration  2 RMS(Cart)=  0.00202882 RMS(Int)=  0.00008493
 New curvilinear step failed, DQL= 1.48D-05 SP=-1.52D-01.
 ITry= 4 IFail=1 DXMaxC= 2.39D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04165573 RMS(Int)=  0.00104240
 Iteration  2 RMS(Cart)=  0.00187701 RMS(Int)=  0.00008234
 New curvilinear step failed, DQL= 1.27D-05 SP=-1.60D-01.
 ITry= 5 IFail=1 DXMaxC= 2.30D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03978529 RMS(Int)=  0.00096074
 Iteration  2 RMS(Cart)=  0.00173183 RMS(Int)=  0.00007977
 New curvilinear step failed, DQL= 1.09D-05 SP=-1.68D-01.
 ITry= 6 IFail=1 DXMaxC= 2.22D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03794028 RMS(Int)=  0.00088265
 Iteration  2 RMS(Cart)=  0.00159279 RMS(Int)=  0.00007724
 New curvilinear step failed, DQL= 9.22D-06 SP=-1.76D-01.
 ITry= 7 IFail=1 DXMaxC= 2.13D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03612467 RMS(Int)=  0.00080810
 Iteration  2 RMS(Cart)=  0.00146001 RMS(Int)=  0.00007474
 New curvilinear step failed, DQL= 7.78D-06 SP=-1.84D-01.
 ITry= 8 IFail=1 DXMaxC= 2.05D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03434323 RMS(Int)=  0.00073709
 Iteration  2 RMS(Cart)=  0.00133345 RMS(Int)=  0.00007226
 New curvilinear step failed, DQL= 6.52D-06 SP=-1.93D-01.
 ITry= 9 IFail=1 DXMaxC= 1.96D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03260167 RMS(Int)=  0.00066961
 Iteration  2 RMS(Cart)=  0.00121306 RMS(Int)=  0.00006981
 New curvilinear step failed, DQL= 5.42D-06 SP=-2.02D-01.
 ITry=10 IFail=1 DXMaxC= 1.88D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00988707 RMS(Int)=  0.01703992 XScale=  4.99995057
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00988562 RMS(Int)=  0.01278391 XScale=  2.49996948
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00988161 RMS(Int)=  0.00853675 XScale=  1.66659463
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00987737 RMS(Int)=  0.00431049 XScale=  1.24974895
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00989279 RMS(Int)=  0.00051720 XScale=  0.99913153
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00091975 RMS(Int)=  0.00009272 XScale=  0.99869569
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00018395 RMS(Int)=  0.00041734 XScale=  0.99909019
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00018526 RMS(Int)=  0.00031845 XScale=  0.99909064
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00018703 RMS(Int)=  0.00022211 XScale=  0.99915472
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00018974 RMS(Int)=  0.00013441 XScale=  0.99932631
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00019553 RMS(Int)=  0.00008807 XScale=  0.99973756
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00001801 RMS(Int)=  0.00008782 XScale=  1.00000176
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000698 RMS(Int)=  0.00001033 XScale=  5.04967259
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20992  -0.00004  -0.00002   0.00000  -0.00006  -5.20998
    Y1       -5.52920   0.00019  -0.00003   0.00000  -0.00013  -5.52933
    Z1        5.76084   0.00004   0.00000   0.00000   0.00001   5.76085
    X8       -3.00086   0.00006   0.00002   0.00000   0.00005  -3.00080
    Y8        7.49965  -0.00006   0.00002   0.00000   0.00010   7.49975
    Z8        5.36565  -0.00010   0.00000   0.00000  -0.00001   5.36565
   X15       10.88574  -0.00002   0.00000   0.00000   0.00001  10.88575
   Y15        0.42122  -0.00005   0.00001   0.00000   0.00003   0.42125
   Z15        4.21897   0.00007   0.00000   0.00000   0.00000   4.21897
    R1        2.92113  -0.00016  -0.00099  -0.00120  -0.00214   2.91898
    R2        2.06842  -0.00006   0.00011  -0.00021  -0.00010   2.06832
    R3        2.07336   0.00005   0.00009   0.00013   0.00021   2.07357
    R4        2.07238  -0.00006   0.00017   0.00004   0.00020   2.07259
    R5        2.84429   0.00004   0.00010  -0.00040  -0.00040   2.84389
    R6        2.07731   0.00015   0.00009   0.00044   0.00051   2.07783
    R7        2.07693  -0.00002   0.00024   0.00022   0.00046   2.07739
    R8        2.61665  -0.00018  -0.00004  -0.00060  -0.00082   2.61583
    R9        2.65275   0.00008  -0.00051   0.00020  -0.00027   2.65249
   R10        2.66494  -0.00015   0.00057  -0.00015   0.00028   2.66521
   R11        2.03541   0.00002  -0.00056   0.00016  -0.00040   2.03501
   R12        2.58059   0.00001   0.00022   0.00026   0.00057   2.58115
   R13        1.91804   0.00002   0.00016   0.00003   0.00019   1.91823
   R14        2.54175   0.00014  -0.00098   0.00018  -0.00079   2.54096
   R15        2.03594  -0.00003   0.00014  -0.00003   0.00010   2.03604
   R16        3.73472   0.00011  -0.00177   0.00062  -0.00129   3.73343
   R17        2.91856   0.00010  -0.00044   0.00014  -0.00022   2.91834
   R18        2.07312   0.00007  -0.00034   0.00039   0.00005   2.07317
   R19        2.06819  -0.00007  -0.00004  -0.00025  -0.00029   2.06790
   R20        2.07259   0.00007  -0.00005   0.00022   0.00017   2.07276
   R21        2.84411  -0.00017   0.00007  -0.00052  -0.00049   2.84362
   R22        2.07803  -0.00006   0.00045   0.00001   0.00046   2.07849
   R23        2.07757   0.00006  -0.00036   0.00018  -0.00018   2.07739
   R24        2.61651  -0.00011  -0.00084  -0.00026  -0.00128   2.61523
   R25        2.65328   0.00012  -0.00055   0.00045  -0.00003   2.65325
   R26        2.66429  -0.00028   0.00169  -0.00073   0.00085   2.66513
   R27        2.03621  -0.00004   0.00032  -0.00030   0.00003   2.03624
   R28        2.58244  -0.00004  -0.00041  -0.00004  -0.00034   2.58210
   R29        1.91807   0.00004   0.00004   0.00006   0.00010   1.91818
   R30        2.54177   0.00019  -0.00059   0.00030  -0.00028   2.54149
   R31        2.03696  -0.00003   0.00017  -0.00014   0.00004   2.03699
   R32        3.74230   0.00009  -0.00295  -0.00001  -0.00306   3.73925
   R33        2.91702  -0.00008   0.00065  -0.00002   0.00062   2.91764
   R34        2.07295   0.00003   0.00000   0.00012   0.00013   2.07307
   R35        2.07265   0.00006  -0.00040   0.00016  -0.00024   2.07242
   R36        2.06818  -0.00006   0.00015  -0.00021  -0.00006   2.06812
   R37        2.84490  -0.00017  -0.00004  -0.00042  -0.00047   2.84443
   R38        2.07787   0.00002  -0.00018  -0.00002  -0.00020   2.07767
   R39        2.07803   0.00005  -0.00021   0.00018  -0.00003   2.07800
   R40        2.61968   0.00006  -0.00034   0.00029  -0.00006   2.61962
   R41        2.65460  -0.00021   0.00017  -0.00054  -0.00038   2.65423
   R42        2.65491  -0.00014  -0.00061  -0.00064  -0.00125   2.65366
   R43        2.03503   0.00001  -0.00016   0.00005  -0.00011   2.03492
   R44        2.58221   0.00010   0.00031   0.00058   0.00089   2.58309
   R45        1.91812   0.00002   0.00009   0.00001   0.00011   1.91822
   R46        2.54666   0.00007  -0.00025  -0.00001  -0.00026   2.54640
   R47        2.03847  -0.00001   0.00002  -0.00005  -0.00003   2.03844
   R48        3.74978  -0.00030  -0.00025  -0.00042  -0.00068   3.74909
   R49        1.84638  -0.00014   0.00170  -0.00019   0.00151   1.84789
   R50        1.84561   0.00003  -0.00050   0.00054   0.00005   1.84565
   R51        3.84802  -0.00035   0.00643  -0.00034   0.00609   3.85411
    A1        1.91633  -0.00001  -0.00052  -0.00013  -0.00065   1.91567
    A2        1.94621   0.00017  -0.00018   0.00034   0.00016   1.94636
    A3        1.94464  -0.00012   0.00141  -0.00018   0.00123   1.94587
    A4        1.87167  -0.00008  -0.00019   0.00040   0.00021   1.87188
    A5        1.88099   0.00008  -0.00144  -0.00030  -0.00174   1.87925
    A6        1.90141  -0.00004   0.00082  -0.00012   0.00070   1.90211
    A7        1.96306   0.00004   0.00075  -0.00017   0.00031   1.96337
    A8        1.91000  -0.00008   0.00061   0.00057   0.00126   1.91126
    A9        1.91055   0.00005  -0.00047  -0.00042  -0.00085   1.90971
   A10        1.91185   0.00009   0.00108   0.00123   0.00238   1.91423
   A11        1.90770  -0.00010  -0.00139  -0.00145  -0.00276   1.90493
   A12        1.85771   0.00000  -0.00064   0.00027  -0.00040   1.85730
   A13        2.29115   0.00008  -0.00062  -0.00090  -0.00181   2.28934
   A14        2.16530  -0.00021   0.00136   0.00013   0.00176   2.16706
   A15        1.82660   0.00013  -0.00075   0.00072  -0.00001   1.82660
   A16        1.91007  -0.00002   0.00030  -0.00012   0.00020   1.91026
   A17        2.23473   0.00011  -0.00070   0.00012  -0.00063   2.23410
   A18        2.13822  -0.00009   0.00053   0.00011   0.00058   2.13880
   A19        1.91467  -0.00012   0.00084  -0.00080  -0.00002   1.91465
   A20        2.18247   0.00006   0.00003   0.00081   0.00086   2.18334
   A21        2.18604   0.00006  -0.00087   0.00000  -0.00084   2.18520
   A22        1.90578  -0.00003  -0.00036   0.00031  -0.00017   1.90561
   A23        2.17318  -0.00002   0.00024  -0.00055  -0.00028   2.17290
   A24        2.20416   0.00005   0.00009   0.00035   0.00048   2.20464
   A25        1.86756   0.00005  -0.00001   0.00000   0.00003   1.86759
   A26        2.06992   0.00013  -0.00541  -0.00355  -0.00946   2.06047
   A27        2.32555  -0.00020   0.00667   0.00354   0.01059   2.33614
   A28        1.94595   0.00009   0.00004   0.00063   0.00066   1.94661
   A29        1.91622  -0.00003   0.00037   0.00027   0.00064   1.91686
   A30        1.94548  -0.00006   0.00069  -0.00073  -0.00004   1.94544
   A31        1.87427  -0.00003   0.00086  -0.00115  -0.00030   1.87397
   A32        1.90177  -0.00002  -0.00128   0.00019  -0.00109   1.90068
   A33        1.87752   0.00004  -0.00071   0.00079   0.00008   1.87760
   A34        1.96256   0.00000  -0.00215  -0.00041  -0.00273   1.95984
   A35        1.91149   0.00001   0.00032   0.00039   0.00075   1.91223
   A36        1.90952   0.00003   0.00143   0.00021   0.00169   1.91121
   A37        1.91122   0.00000   0.00105   0.00059   0.00169   1.91291
   A38        1.90887  -0.00006   0.00073  -0.00134  -0.00055   1.90832
   A39        1.85719   0.00002  -0.00132   0.00061  -0.00074   1.85646
   A40        2.28708   0.00007   0.00049  -0.00024  -0.00002   2.28706
   A41        2.16925  -0.00025  -0.00009  -0.00065  -0.00047   2.16878
   A42        1.82683   0.00018  -0.00038   0.00088   0.00049   1.82732
   A43        1.90988   0.00000  -0.00006  -0.00015  -0.00013   1.90975
   A44        2.23220   0.00010  -0.00190   0.00091  -0.00101   2.23119
   A45        2.14099  -0.00010   0.00194  -0.00075   0.00116   2.14215
   A46        1.91462  -0.00026   0.00105  -0.00136  -0.00033   1.91429
   A47        2.18400   0.00007  -0.00014   0.00046   0.00033   2.18433
   A48        2.18456   0.00019  -0.00091   0.00090   0.00000   2.18457
   A49        1.90459   0.00012  -0.00050   0.00087   0.00029   1.90488
   A50        2.17294  -0.00005  -0.00041  -0.00038  -0.00075   2.17220
   A51        2.20564  -0.00007   0.00088  -0.00048   0.00043   2.20607
   A52        1.86884  -0.00003  -0.00012  -0.00025  -0.00033   1.86851
   A53        2.07050  -0.00003  -0.00227  -0.00221  -0.00495   2.06556
   A54        2.34033   0.00006   0.00222   0.00127   0.00393   2.34426
   A55        1.94608   0.00002  -0.00059   0.00016  -0.00043   1.94565
   A56        1.94594   0.00005  -0.00015   0.00023   0.00008   1.94602
   A57        1.91715  -0.00011   0.00023  -0.00069  -0.00047   1.91669
   A58        1.89873  -0.00003   0.00066   0.00003   0.00070   1.89943
   A59        1.87569   0.00006  -0.00065   0.00031  -0.00034   1.87535
   A60        1.87763   0.00001   0.00052  -0.00004   0.00048   1.87811
   A61        1.96916  -0.00004  -0.00051  -0.00075  -0.00128   1.96787
   A62        1.90984   0.00002   0.00059   0.00036   0.00094   1.91079
   A63        1.90920   0.00004  -0.00059   0.00015  -0.00042   1.90877
   A64        1.90776   0.00000   0.00041   0.00031   0.00073   1.90849
   A65        1.90764  -0.00001   0.00000   0.00005   0.00005   1.90769
   A66        1.85686  -0.00001   0.00014  -0.00008   0.00006   1.85692
   A67        2.29957  -0.00005  -0.00158  -0.00099  -0.00259   2.29698
   A68        2.15448  -0.00002   0.00154   0.00076   0.00231   2.15679
   A69        1.82914   0.00008   0.00004   0.00023   0.00027   1.82941
   A70        1.90684   0.00003  -0.00051   0.00026  -0.00025   1.90659
   A71        2.24125   0.00001   0.00002  -0.00002  -0.00001   2.24124
   A72        2.13509  -0.00003   0.00049  -0.00024   0.00025   2.13534
   A73        1.91329  -0.00009   0.00038  -0.00059  -0.00021   1.91308
   A74        2.18395   0.00006  -0.00011   0.00039   0.00029   2.18424
   A75        2.18592   0.00003  -0.00028   0.00021  -0.00006   2.18586
   A76        1.90122   0.00006  -0.00115   0.00050  -0.00066   1.90056
   A77        2.17155  -0.00007   0.00024  -0.00051  -0.00026   2.17128
   A78        2.21041   0.00002   0.00091   0.00000   0.00091   2.21132
   A79        1.87429  -0.00007   0.00124  -0.00040   0.00083   1.87512
   A80        2.15042   0.00009  -0.00248  -0.00074  -0.00324   2.14718
   A81        2.25847  -0.00002   0.00124   0.00113   0.00237   2.26084
   A82        1.96789   0.00011  -0.00281  -0.00053  -0.00333   1.96455
   A83        2.16677  -0.00031   0.00080  -0.00163  -0.00083   2.16595
   A84        2.14342   0.00020   0.00186   0.00182   0.00369   2.14711
   A85        2.54321  -0.00022   0.00555   0.00224   0.00740   2.55061
   A86        1.71547   0.00002  -0.00609  -0.00316  -0.00908   1.70640
   A87        1.56858   0.00000  -0.00069  -0.00153  -0.00195   1.56664
   A88        1.69783   0.00013   0.00090  -0.00108  -0.00006   1.69777
   A89        1.56773  -0.00014  -0.00144  -0.00185  -0.00346   1.56427
   A90        2.67301   0.00013   0.00875   0.01192   0.02064   2.69365
    D1       -3.13121   0.00006  -0.00559   0.00669   0.00112  -3.13009
    D2        1.02280  -0.00003  -0.00789   0.00483  -0.00304   1.01977
    D3       -1.00693  -0.00001  -0.00719   0.00443  -0.00278  -1.00972
    D4        1.08005   0.00006  -0.00490   0.00607   0.00118   1.08124
    D5       -1.04912  -0.00002  -0.00720   0.00421  -0.00297  -1.05209
    D6       -3.07886  -0.00001  -0.00650   0.00381  -0.00272  -3.08157
    D7       -1.04866   0.00008  -0.00682   0.00611  -0.00070  -1.04936
    D8        3.10535  -0.00001  -0.00912   0.00425  -0.00485   3.10050
    D9        1.07562   0.00001  -0.00842   0.00384  -0.00460   1.07101
   D10       -0.28496   0.00010   0.07951   0.05359   0.13308  -0.15188
   D11        2.83619   0.00011   0.07903   0.05047   0.12944   2.96563
   D12        1.84316   0.00010   0.08155   0.05507   0.13660   1.97977
   D13       -1.31887   0.00011   0.08106   0.05195   0.13296  -1.18591
   D14       -2.41086   0.00009   0.08059   0.05527   0.13589  -2.27497
   D15        0.71029   0.00010   0.08011   0.05215   0.13225   0.84254
   D16        3.11057   0.00018   0.00038   0.00310   0.00338   3.11395
   D17       -0.01179  -0.00003  -0.00601  -0.00367  -0.00966  -0.02145
   D18       -0.01352   0.00017   0.00077   0.00577   0.00648  -0.00705
   D19       -3.13588  -0.00003  -0.00561  -0.00099  -0.00657   3.14074
   D20       -3.11549   0.00004  -0.00280   0.00621   0.00351  -3.11197
   D21        0.02901  -0.00004  -0.00001   0.00150   0.00153   0.03054
   D22        0.01023   0.00005  -0.00317   0.00378   0.00066   0.01088
   D23       -3.12847  -0.00003  -0.00039  -0.00094  -0.00133  -3.12979
   D24        0.01216  -0.00034   0.00190  -0.01333  -0.01138   0.00078
   D25       -2.94306  -0.00021  -0.00454  -0.01379  -0.01818  -2.96124
   D26        3.13579  -0.00014   0.00783  -0.00701   0.00080   3.13659
   D27        0.18057  -0.00002   0.00139  -0.00747  -0.00601   0.17457
   D28       -0.00299  -0.00027   0.00451  -0.01237  -0.00788  -0.01087
   D29        3.12653  -0.00005  -0.00017  -0.00302  -0.00323   3.12330
   D30        3.13569  -0.00018   0.00172  -0.00765  -0.00589   3.12980
   D31       -0.01797   0.00003  -0.00296   0.00171  -0.00125  -0.01922
   D32       -0.00549   0.00037  -0.00389   0.01555   0.01164   0.00615
   D33        2.91086   0.00027   0.00170   0.01490   0.01654   2.92739
   D34       -3.13474   0.00014   0.00089   0.00599   0.00689  -3.12785
   D35       -0.21840   0.00004   0.00648   0.00535   0.01179  -0.20661
   D36        0.51220  -0.00023  -0.01513  -0.01271  -0.02795   0.48424
   D37        2.53969  -0.00012  -0.01875  -0.01825  -0.03714   2.50255
   D38       -1.04992   0.00002  -0.01157  -0.00714  -0.01873  -1.06864
   D39       -2.38367  -0.00011  -0.02204  -0.01249  -0.03456  -2.41823
   D40       -0.35618   0.00000  -0.02566  -0.01803  -0.04375  -0.39992
   D41        2.33740   0.00014  -0.01848  -0.00692  -0.02534   2.31207
   D42       -1.06802  -0.00003   0.01011  -0.01212  -0.00201  -1.07002
   D43        1.06108  -0.00002   0.01022  -0.01137  -0.00117   1.05992
   D44        3.09046   0.00002   0.00961  -0.01029  -0.00067   3.08979
   D45        3.14024  -0.00004   0.00878  -0.01126  -0.00247   3.13777
   D46       -1.01384  -0.00003   0.00889  -0.01050  -0.00163  -1.01547
   D47        1.01554   0.00002   0.00828  -0.00943  -0.00113   1.01440
   D48        1.06157  -0.00003   0.00898  -0.01195  -0.00297   1.05860
   D49       -3.09252  -0.00003   0.00909  -0.01120  -0.00213  -3.09464
   D50       -1.06314   0.00002   0.00849  -0.01013  -0.00163  -1.06477
   D51        0.06900   0.00005  -0.00562   0.00376  -0.00188   0.06712
   D52       -3.06337   0.00007  -0.00846   0.00511  -0.00338  -3.06675
   D53       -2.06025   0.00004  -0.00532   0.00312  -0.00218  -2.06243
   D54        1.09057   0.00006  -0.00815   0.00447  -0.00368   1.08689
   D55        2.19408   0.00005  -0.00473   0.00281  -0.00193   2.19214
   D56       -0.93829   0.00007  -0.00757   0.00416  -0.00344  -0.94173
   D57       -3.12943   0.00009   0.00058   0.00086   0.00142  -3.12801
   D58       -0.00408   0.00005   0.00091   0.00174   0.00265  -0.00143
   D59        0.00429   0.00007   0.00300  -0.00030   0.00270   0.00699
   D60        3.12963   0.00003   0.00333   0.00058   0.00393   3.13357
   D61        3.12776  -0.00002   0.00170  -0.00186  -0.00016   3.12760
   D62       -0.01560  -0.00004   0.00365  -0.00068   0.00297  -0.01263
   D63       -0.00664   0.00000  -0.00052  -0.00081  -0.00133  -0.00797
   D64        3.13318  -0.00002   0.00142   0.00038   0.00180   3.13499
   D65       -0.00046  -0.00011  -0.00444   0.00131  -0.00314  -0.00360
   D66        3.06368  -0.00016  -0.00498  -0.01167  -0.01655   3.04713
   D67       -3.12682  -0.00008  -0.00471   0.00047  -0.00427  -3.13110
   D68       -0.06268  -0.00013  -0.00525  -0.01251  -0.01768  -0.08036
   D69        0.00664  -0.00007  -0.00226   0.00167  -0.00060   0.00604
   D70       -3.12892   0.00000   0.00140   0.00048   0.00189  -3.12703
   D71       -3.13318  -0.00005  -0.00421   0.00048  -0.00373  -3.13691
   D72        0.01445   0.00002  -0.00055  -0.00071  -0.00125   0.01320
   D73       -0.00376   0.00011   0.00405  -0.00181   0.00225  -0.00152
   D74       -3.05066   0.00018   0.00501   0.01431   0.01939  -3.03127
   D75        3.13165   0.00004   0.00031  -0.00059  -0.00030   3.13135
   D76        0.08476   0.00011   0.00127   0.01553   0.01684   0.10160
   D77       -0.23861   0.00004  -0.00626  -0.01430  -0.02057  -0.25918
   D78       -2.27098  -0.00003  -0.00064  -0.00818  -0.00888  -2.27986
   D79        1.32377  -0.00017  -0.00956  -0.01977  -0.02934   1.29443
   D80        2.79982  -0.00004  -0.00719  -0.03175  -0.03895   2.76088
   D81        0.76745  -0.00011  -0.00157  -0.02563  -0.02725   0.74020
   D82       -1.92099  -0.00024  -0.01049  -0.03722  -0.04772  -1.96870
   D83       -1.07045   0.00001  -0.00506   0.00341  -0.00165  -1.07210
   D84        3.08477   0.00002  -0.00566   0.00326  -0.00240   3.08238
   D85        1.05691   0.00000  -0.00583   0.00307  -0.00276   1.05415
   D86        1.05564   0.00002  -0.00472   0.00373  -0.00100   1.05464
   D87       -1.07232   0.00003  -0.00533   0.00358  -0.00174  -1.07406
   D88       -3.10019   0.00001  -0.00550   0.00339  -0.00210  -3.10229
   D89        3.13536  -0.00001  -0.00402   0.00337  -0.00066   3.13470
   D90        1.00739   0.00001  -0.00463   0.00322  -0.00140   1.00599
   D91       -1.02047  -0.00001  -0.00480   0.00304  -0.00176  -1.02223
   D92        0.03847  -0.00002   0.00895   0.00141   0.01037   0.04884
   D93       -3.10380  -0.00003   0.00784  -0.00174   0.00613  -3.09767
   D94        2.16761  -0.00002   0.00965   0.00158   0.01124   2.17884
   D95       -0.97466  -0.00003   0.00855  -0.00156   0.00700  -0.96766
   D96       -2.08976  -0.00004   0.01005   0.00169   0.01174  -2.07802
   D97        1.05115  -0.00005   0.00894  -0.00146   0.00750   1.05866
   D98       -3.14058   0.00000  -0.00073   0.00050  -0.00018  -3.14076
   D99        0.00064   0.00002  -0.00207  -0.00227  -0.00433  -0.00369
   D100       0.00160   0.00001   0.00023   0.00322   0.00347   0.00507
   D101      -3.14037   0.00003  -0.00111   0.00045  -0.00068  -3.14104
   D102       3.14113  -0.00003   0.00039  -0.00133  -0.00096   3.14018
   D103      -0.00663  -0.00001   0.00084   0.00099   0.00182  -0.00481
   D104      -0.00098  -0.00004  -0.00046  -0.00375  -0.00424  -0.00522
   D105       3.13444  -0.00002  -0.00001  -0.00144  -0.00146   3.13298
   D106      -0.00167   0.00002   0.00008  -0.00157  -0.00151  -0.00317
   D107      -3.13894   0.00001   0.00280   0.00139   0.00412  -3.13481
   D108       3.14027   0.00001   0.00133   0.00099   0.00234  -3.14058
   D109       0.00300   0.00000   0.00404   0.00395   0.00797   0.01097
   D110      -0.00003   0.00005   0.00053   0.00292   0.00346   0.00343
   D111       3.13602   0.00001   0.00011   0.00150   0.00162   3.13764
   D112      -3.13544   0.00003   0.00008   0.00060   0.00068  -3.13476
   D113       0.00061  -0.00001  -0.00034  -0.00082  -0.00116  -0.00055
   D114       0.00102  -0.00005  -0.00037  -0.00083  -0.00120  -0.00018
   D115       3.13794  -0.00004  -0.00331  -0.00404  -0.00734   3.13060
   D116      -3.13486   0.00000   0.00006   0.00063   0.00070  -3.13417
   D117       0.00205   0.00001  -0.00287  -0.00258  -0.00545  -0.00339
   D118      -1.50359   0.00013   0.00082   0.00167   0.00264  -1.50095
   D119       1.10319  -0.00004   0.00449   0.00209   0.00647   1.10965
   D120       2.92201   0.00000   0.00841   0.00312   0.01163   2.93364
   D121       1.64334   0.00012   0.00417   0.00533   0.00962   1.65296
   D122      -2.03307  -0.00005   0.00784   0.00574   0.01344  -2.01963
   D123      -0.21425  -0.00001   0.01177   0.00678   0.01861  -0.19565
   D124      -0.44427  -0.00009   0.00764   0.01435   0.02182  -0.42245
   D125      -2.98750   0.00013   0.00208   0.01208   0.01435  -2.97315
   D126       1.44684   0.00004  -0.00180   0.01166   0.00984   1.45669
   D127       2.81367  -0.00003   0.00914   0.01825   0.02722   2.84089
   D128       0.27043   0.00019   0.00358   0.01599   0.01976   0.29019
   D129      -1.57841   0.00010  -0.00030   0.01557   0.01525  -1.56316
         Item               Value     Threshold  Converged?
 Maximum Force            0.000366     0.000450     YES
 RMS     Force            0.000101     0.000300     YES
 Maximum Displacement     0.264495     0.001800     NO 
 RMS     Displacement     0.049256     0.001200     NO 
 Predicted change in Energy=-8.209293D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.757003   -2.925996    3.048508
      2          6           0       -1.802842   -3.936546    2.374467
      3          6           0       -0.903914   -3.288609    1.356188
      4          6           0       -0.901092   -2.010160    0.825457
      5          7           0        0.187350   -3.928172    0.747672
      6          6           0        0.817822   -3.059387   -0.096939
      7          7           0        0.174819   -1.878649   -0.076911
      8          6           0       -1.587958    3.968698    2.839378
      9          6           0       -0.656156    4.664735    1.823407
     10          6           0       -0.054487    3.694598    0.843008
     11          6           0       -0.253938    2.336065    0.670275
     12          7           0        0.893794    4.042274   -0.132296
     13          6           0        1.248375    2.932178   -0.845720
     14          7           0        0.563748    1.871983   -0.380936
     15          6           0        5.760493    0.222916    2.232582
     16          6           0        6.003849   -0.140232    0.751811
     17          6           0        4.727330   -0.248223   -0.038431
     18          6           0        3.404555   -0.032190    0.315495
     19          7           0        4.681133   -0.616890   -1.392953
     20          6           0        3.383347   -0.625605   -1.822054
     21          7           0        2.582657   -0.271840   -0.797605
     22          1           0       -3.379944   -3.440881    3.786602
     23          1           0       -3.432898   -2.462351    2.318962
     24          1           0       -2.202663   -2.137874    3.572402
     25          1           0       -2.390347   -4.733344    1.895994
     26          1           0       -1.185308   -4.424167    3.142161
     27          1           0       -1.582513   -1.203315    1.036018
     28          1           0        0.464655   -4.890947    0.910654
     29          1           0        1.695523   -3.298287   -0.674360
     30          1           0       -2.434830    3.481152    2.340707
     31          1           0       -1.999090    4.708305    3.533221
     32          1           0       -1.047451    3.221704    3.433469
     33          1           0       -1.217078    5.438865    1.279494
     34          1           0        0.149019    5.185631    2.360839
     35          1           0       -0.906169    1.687165    1.231167
     36          1           0        1.261102    4.976380   -0.283515
     37          1           0        1.971157    2.926275   -1.645396
     38          1           0        5.269057    1.198725    2.331304
     39          1           0        5.148128   -0.534407    2.736731
     40          1           0        6.716446    0.281843    2.762106
     41          1           0        6.550418   -1.092381    0.692856
     42          1           0        6.652829    0.619138    0.292067
     43          1           0        3.007839    0.266826    1.270888
     44          1           0        5.488965   -0.839571   -1.965849
     45          1           0        3.074942   -0.872073   -2.825906
     46          8           0       -1.247036    0.055483   -1.582466
     47          1           0       -1.788520   -0.718375   -1.835748
     48          1           0       -1.648038    0.901047   -1.861965
     49         29           0        0.609451   -0.071913   -0.747710
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544658   0.000000
     3  C    2.535621   1.504920   0.000000
     4  C    3.037288   2.631264   1.384238   0.000000
     5  N    3.868775   2.570485   1.403635   2.206700   0.000000
     6  C    4.763508   3.707443   2.264619   2.215030   1.365888
     7  N    4.411435   3.762357   2.281540   1.410371   2.209216
     8  C    6.996228   7.921818   7.438836   6.346213   8.359875
     9  C    7.970798   8.694860   7.970907   6.753527   8.700963
    10  C    7.483321   7.977247   7.053373   5.767263   7.627201
    11  C    6.293696   6.681992   5.703499   4.396881   6.280238
    12  N    8.485436   8.787336   7.693451   6.385207   8.049933
    13  C    8.094830   8.176729   6.941105   5.642672   7.122435
    14  N    6.768240   6.850694   5.639445   4.321131   5.920915
    15  C    9.117517   8.632803   7.583746   7.165427   7.106083
    16  C    9.475644   8.831163   7.615428   7.154038   6.941194
    17  C    8.527303   7.878384   6.549795   5.960692   5.896728
    18  C    7.335412   6.826444   5.500020   4.765608   5.071081
    19  N    8.965736   8.200945   6.774114   6.166343   5.978374
    20  C    8.168113   7.447796   5.964346   5.223286   5.265438
    21  N    7.095710   6.536414   5.088801   4.218126   4.636177
    22  H    1.094506   2.174180   3.472869   4.118258   4.711489
    23  H    1.097287   2.198502   2.829380   2.974067   4.209961
    24  H    1.096765   2.197755   2.814701   3.042385   4.110526
    25  H    2.174681   1.099539   2.141993   3.283240   2.934530
    26  H    2.173365   1.099307   2.135035   3.357875   2.804243
    27  H    2.897788   3.051319   2.216181   1.076880   3.261963
    28  H    4.337111   2.862721   2.153826   3.189272   1.015085
    29  H    5.815784   4.684152   3.298530   3.263607   2.166453
    30  H    6.454171   7.444648   7.010181   5.899394   8.019456
    31  H    7.687127   8.724372   8.359995   7.326347   9.334267
    32  H    6.392572   7.275483   6.835194   5.847697   7.736858
    33  H    8.687444   9.457294   8.733428   7.469536   9.486656
    34  H    8.643862   9.328669   8.598299   7.432331   9.255549
    35  H    5.292407   5.808380   4.977345   3.719522   5.741216
    36  H    9.470749   9.792491   8.699768   7.397070   9.028142
    37  H    8.867768   8.803447   7.476652   6.222807   7.476108
    38  H    9.052366   8.739830   7.693672   7.115845   7.390312
    39  H    8.264865   7.747372   6.791078   6.513361   6.331139
    40  H   10.005923   9.514375   8.531977   8.187232   8.025663
    41  H    9.774422   8.982986   7.799391   7.508988   6.966588
    42  H   10.426451   9.827971   8.573635   8.016198   7.917577
    43  H    6.825500   6.482968   5.286796   4.545637   5.082019
    44  H    9.873851   9.033274   7.609377   7.070678   6.708933
    45  H    8.528712   7.760648   6.257864   5.516932   5.518006
    46  O    5.710966   5.648232   4.465016   3.191340   4.832857
    47  H    5.446789   5.299315   4.192504   3.088405   4.569564
    48  H    6.323670   6.432233   5.335114   4.031785   5.787936
    49  Cu   5.821518   5.522910   4.130835   2.917772   4.157531
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344618   0.000000
     8  C    7.987723   6.767835   0.000000
     9  C    8.094591   6.864226   1.544318   0.000000
    10  C    6.874645   5.653310   2.532224   1.504777   0.000000
    11  C    5.554115   4.301852   3.024915   2.629486   1.383919
    12  N    7.102156   5.964673   3.872383   2.571882   1.404042
    13  C    6.053504   4.988752   4.764357   3.708534   2.265068
    14  N    4.946071   3.782980   4.404143   3.761217   2.280828
    15  C    6.374180   6.399226   8.270357   7.814766   6.913572
    16  C    6.011382   6.138931   8.881260   8.282011   7.170612
    17  C    4.815632   4.835817   8.120780   7.522335   6.260075
    18  C    4.003150   3.740934   6.877665   6.389387   5.111965
    19  N    4.750854   4.861160   8.845437   8.168671   6.783403
    20  C    3.934620   3.861385   8.218907   7.589115   6.130694
    21  N    3.372832   2.983106   6.971645   6.459829   5.037734
    22  H    5.731375   5.477557   7.681817   8.773492   8.404670
    23  H    4.925611   4.369958   6.710666   7.664935   7.176359
    24  H    4.841134   4.363153   6.181053   7.192090   6.788371
    25  H    4.131133   4.315288   8.789730   9.557017   8.808816
    26  H    4.045605   4.323428   8.407972   9.199308   8.513473
    27  H    3.238859   2.186984   5.477395   5.992673   5.134362
    28  H    2.120043   3.183273   9.296586   9.664388   8.601492
    29  H    1.077427   2.164454   8.714165   8.670580   7.366504
    30  H    7.700683   6.432932   1.097072   2.198215   2.820407
    31  H    9.024971   7.819648   1.094288   2.174588   3.470782
    32  H    7.442791   6.311126   1.096856   2.197214   2.814267
    33  H    8.846224   7.571210   2.175358   1.099887   2.141169
    34  H    8.629502   7.473108   2.174169   1.099306   2.137383
    35  H    5.221664   3.949004   2.873425   3.046174   2.214908
    36  H    8.050147   6.943639   4.345690   2.865680   2.154714
    37  H    6.289361   5.364166   5.819548   4.685895   3.299350
    38  H    6.621282   6.420358   7.412795   6.883265   6.065024
    39  H    5.758190   5.870040   8.103292   7.845697   6.966913
    40  H    7.357426   7.451217   9.086363   8.628219   7.821468
    41  H    6.111918   6.469855   9.821163   9.292860   8.158583
    42  H    6.908703   6.952676   9.253049   8.493122   7.399329
    43  H    4.210798   3.800741   6.106175   5.750804   4.616335
    44  H    5.499089   5.734799   9.812874   9.078455   7.692738
    45  H    4.162475   4.120787   8.790401   8.135935   6.641441
    46  O    4.021548   2.833590   5.914574   5.761451   4.533019
    47  H    3.911114   2.880007   6.623118   6.606780   5.445818
    48  H    4.988068   3.773053   5.613975   5.360144   4.202405
    49  Cu   3.064624   1.975644   5.832868   5.536085   4.142198
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207387   0.000000
    13  C    2.215973   1.366387   0.000000
    14  N    1.410328   2.209279   1.344898   0.000000
    15  C    6.563503   6.623058   6.097151   6.046160   0.000000
    16  C    6.730423   6.662407   5.882716   5.909892   1.543950
    17  C    5.656309   5.754404   4.782238   4.684869   2.539074
    18  C    4.372535   4.806838   3.845128   3.490139   3.048072
    19  N    6.109974   6.135226   4.967815   4.916455   3.874893
    20  C    5.311594   5.553580   4.262529   4.032977   4.776074
    21  N    4.123361   4.680435   3.471074   2.974152   4.418762
    22  H    7.270248   9.466795   9.137594   7.819693   9.969251
    23  H    5.987382   8.187739   7.812200   6.484526   9.577920
    24  H    5.677675   7.842644   7.558762   6.273824   8.413103
    25  H    7.486199   9.587024   8.917260   7.585607   9.545366
    26  H    7.257989   9.312645   8.714460   7.423807   8.406359
    27  H    3.798169   5.917200   5.353238   4.008946   7.575331
    28  H    7.266626   9.004129   8.056075   6.885873   7.479638
    29  H    6.111822   7.404083   6.248840   5.300821   6.113359
    30  H    2.976215   4.184536   4.901090   4.357549   8.819926
    31  H    4.107254   4.716820   5.733740   5.471150   9.056572
    32  H    3.008199   4.142035   4.864782   4.355157   7.535447
    33  H    3.305474   2.898172   4.108341   4.318682   8.763618
    34  H    3.337725   2.842126   4.070461   4.320832   7.492238
    35  H    1.077532   3.262735   3.241231   2.189450   6.898640
    36  H    3.190036   1.015055   2.120141   3.183249   7.012181
    37  H    3.265230   2.166941   1.077929   2.165916   6.058542
    38  H    5.878437   5.770443   5.409642   5.472609   1.097022
    39  H    6.456947   6.875804   6.329237   6.043765   1.096675
    40  H    7.561867   7.511437   7.066858   7.089637   1.094402
    41  H    7.619318   7.683941   6.831980   6.766144   2.173648
    42  H    7.127012   6.713004   5.987724   6.252956   2.172292
    43  H    3.909178   4.548859   3.831429   3.358367   2.916142
    44  H    7.072110   6.950533   5.784754   5.841424   4.339289
    45  H    5.796281   6.013630   4.661524   4.451271   5.830908
    46  O    3.355911   4.751910   3.878820   2.832365   7.980482
    47  H    4.238478   5.723665   4.850714   3.789406   8.626988
    48  H    3.227233   4.395449   3.680687   2.833401   8.491849
    49  Cu   2.924804   4.169667   3.072848   1.978723   5.958380
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505206   0.000000
    18  C    2.637874   1.386242   0.000000
    19  N    2.564526   1.404557   2.211407   0.000000
    20  C    3.705051   2.264954   2.218492   1.366914   0.000000
    21  N    3.758001   2.275198   1.404258   2.208416   1.347498
    22  H   10.399991   9.515872   8.348484   9.989178   9.226315
    23  H    9.843799   8.777754   7.527969   9.111615   8.184304
    24  H    8.904670   8.039508   6.817789   8.622923   7.911423
    25  H    9.636823   8.632475   7.627563   8.818628   8.002059
    26  H    8.703439   7.906577   6.953154   8.335331   7.742423
    27  H    7.665756   6.471534   5.173155   6.743668   5.758653
    28  H    7.299123   6.373856   5.710057   6.430619   5.846332
    29  H    5.528919   4.347315   3.816804   4.076779   3.362912
    30  H    9.319352   8.418139   7.109393   9.020593   8.248952
    31  H    9.761741   9.086726   7.875622   9.861555   9.279019
    32  H    8.259222   7.579088   6.334820   8.416997   7.877454
    33  H    9.140381   8.331619   7.226425   8.865836   8.219568
    34  H    8.076684   7.499613   6.481327   8.264398   7.856713
    35  H    7.163624   6.090477   4.730431   6.588826   5.750740
    36  H    7.053033   6.274654   5.480782   6.649221   6.184922
    37  H    5.604701   4.500696   3.827824   4.467854   3.826401
    38  H    2.197163   2.828917   3.009153   4.184758   4.912684
    39  H    2.197166   2.821435   3.025666   4.156823   4.889303
    40  H    2.174219   3.475710   4.129546   4.713251   5.739994
    41  H    1.099455   2.137998   3.341087   2.840936   4.070994
    42  H    1.099629   2.137544   3.313014   2.873089   4.087592
    43  H    3.067770   2.221764   1.076833   3.267555   3.240945
    44  H    2.853044   2.155162   3.193926   1.015080   2.121340
    45  H    4.681255   3.299938   3.268402   2.167562   1.078694
    46  O    7.619875   6.178133   5.024663   5.969187   4.686334
    47  H    8.231083   6.775521   5.662748   6.485582   5.172717
    48  H    8.152758   6.729889   5.580408   6.525528   5.258050
    49  Cu   5.599354   4.182234   2.990750   4.158357   3.025770
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.161518   0.000000
    23  H    7.120268   1.764736   0.000000
    24  H    6.743762   1.769095   1.786022   0.000000
    25  H    7.203559   2.494827   2.534408   3.095486   0.000000
    26  H    6.852820   2.489695   3.094840   2.539145   1.760864
    27  H    4.645262   3.975321   2.579737   2.773307   3.721997
    28  H    5.360991   5.015446   4.803366   4.666786   3.024363
    29  H    3.156196   6.758763   5.996621   5.880255   5.035916
    30  H    7.007790   7.134311   6.026760   5.757120   8.226646
    31  H    8.034320   8.269231   7.412728   6.849317   9.590533
    32  H    6.579097   7.067904   6.264261   5.484423   8.212795
    33  H    7.166901   9.476997   8.271612   7.977204  10.258191
    34  H    6.758872   9.428844   8.445325   7.786657  10.249416
    35  H    4.486148   6.240726   4.978568   4.668319   6.623271
    36  H    5.436415  10.438173   9.172854   8.802180  10.600099
    37  H    3.364613   9.933859   8.599839   8.384021   9.499154
    38  H    4.378285   9.922149   9.440743   8.276461   9.697701
    39  H    4.375170   9.070712   8.804857   7.569913   8.669863
    40  H    5.483277  10.809503  10.523125   9.276967  10.432446
    41  H    4.317163  10.662964  10.207234   9.273687   9.728383
    42  H    4.306684  11.373305  10.738983   9.837757  10.630178
    43  H    2.179358   7.802543   7.073186   6.182951   7.384638
    44  H    3.183353  10.886461  10.029589   9.566554   9.599941
    45  H    2.171780   9.591120   8.446930   8.390096   8.189942
    46  O    3.922970   6.752832   5.132116   5.683018   6.028242
    47  H    4.514899   6.446355   4.796566   5.606655   5.514351
    48  H    4.517444   7.331994   5.654937   6.250999   6.813196
    49  Cu   1.983935   6.915576   5.608855   5.553337   6.141408
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.868786   0.000000
    28  H    2.814229   4.219626   0.000000
    29  H    4.912497   4.249685   2.562006   0.000000
    30  H    8.043488   4.936890   8.974636   8.491834   0.000000
    31  H    9.176994   6.430926  10.251513   9.770334   1.765747
    32  H    7.652661   5.061113   8.629378   8.179759   1.785011
    33  H   10.037427   6.656679  10.472310   9.414808   2.538057
    34  H    9.733402   6.750703  10.185288   9.142263   3.095469
    35  H    6.409228   2.974962   6.727068   5.937556   2.605047
    36  H   10.300023   6.929354   9.971184   8.295276   4.773066
    37  H    9.322713   6.072237   8.361334   6.305875   5.967380
    38  H    8.598443   7.375064   7.885723   6.482844   8.034888
    39  H    7.443589   6.974338   6.651986   5.585253   8.589692
    40  H    9.204819   8.605684   8.322891   7.059483   9.703557
    41  H    8.771622   8.140923   7.177259   5.505025  10.216031
    42  H    9.746505   8.467329   8.308862   6.391798   9.745440
    43  H    6.564264   4.825744   5.761959   4.268043   6.410854
    44  H    9.137123   7.690859   7.066230   4.701428  10.000080
    45  H    8.147695   6.059378   6.076745   3.523984   8.717915
    46  O    6.511004   2.924649   5.797646   4.553140   5.342036
    47  H    6.235089   2.919699   5.479952   4.488131   5.957896
    48  H    7.322110   3.582029   6.760035   5.497655   4.993840
    49  Cu   6.106912   3.044086   5.098453   3.405058   5.606268
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767922   0.000000
    33  H    2.494904   3.095834   0.000000
    34  H    2.493330   2.537535   1.760584   0.000000
    35  H    3.952368   2.687918   3.764871   3.824767   0.000000
    36  H    5.026748   4.714263   2.966187   2.876304   4.220221
    37  H    6.764360   5.915585   5.003292   4.947201   4.253118
    38  H    8.160129   6.723502   7.820169   6.489305   6.291445
    39  H    8.899615   7.278668   8.849823   7.605999   6.622433
    40  H    9.805547   8.328962   9.577778   8.206050   7.900820
    41  H   10.714930   9.156959  10.165398   9.119952   7.975985
    42  H   10.103567   8.714130   9.281175   8.211712   7.691621
    43  H    7.065000   5.463830   6.678322   5.792710   4.163940
    44  H   10.820798   9.400602   9.742793   9.139929   7.583076
    45  H    9.865339   8.540077   8.666238   8.494653   6.233682
    46  O    6.955903   5.935015   6.096927   6.619445   3.270338
    47  H    7.636689   6.621032   6.924080   7.498179   3.996391
    48  H    6.612600   5.812726   5.535908   6.278467   3.276556
    49  Cu   6.926857   5.574541   6.149345   6.125100   3.050806
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.561607   0.000000
    38  H    6.096857   5.447450   0.000000
    39  H    7.389157   6.424368   1.784024   0.000000
    40  H    7.815067   6.995489   1.766692   1.768200   0.000000
    41  H    8.109256   6.525845   3.094441   2.540704   2.489548
    42  H    6.956118   5.567288   2.531647   3.093732   2.493774
    43  H    5.258057   4.080698   2.665713   2.715052   3.997215
    44  H    7.384467   5.163260   4.761149   4.724781   5.011770
    45  H    6.630096   4.127880   5.974877   5.946011   6.768896
    46  O    5.673911   4.313024   7.686616   7.739610   9.074337
    47  H    6.643783   5.239740   8.417184   8.310144   9.719832
    48  H    5.250042   4.152954   8.094338   8.330450   9.577580
    49  Cu   5.111301   3.413095   5.727719   5.740629   7.052612
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760801   0.000000
    43  H    3.838154   3.790536   0.000000
    44  H    2.873902   2.929266   4.225703   0.000000
    45  H    4.950673   4.974610   4.252683   2.562862   0.000000
    46  O    8.203352   8.138762   5.127403   6.806013   4.591949
    47  H    8.721904   8.807548   5.798867   7.279656   4.965611
    48  H    8.815642   8.580426   5.647494   7.346928   5.136115
    49  Cu   6.197715   6.170989   3.153053   5.087515   3.322318
                   46         47         48         49
    46  O    0.000000
    47  H    0.977861   0.000000
    48  H    0.976678   1.625715   0.000000
    49  Cu   2.039508   2.711458   2.698976   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.076466    1.242957    1.662028
      2          6           0       -5.105452   -0.242011    1.237767
      3          6           0       -3.869806   -0.648839    0.481160
      4          6           0       -2.820324    0.101362   -0.020738
      5          7           0       -3.544587   -1.975436    0.157798
      6          6           0       -2.345538   -2.009457   -0.495480
      7          7           0       -1.877564   -0.755639   -0.625633
      8          6           0        0.867493    4.929970    1.812011
      9          6           0        2.159800    4.531593    1.066251
     10          6           0        1.987739    3.274091    0.257897
     11          6           0        0.873057    2.486533    0.028841
     12          7           0        3.022970    2.639999   -0.447482
     13          6           0        2.542021    1.517290   -1.060039
     14          7           0        1.230234    1.395078   -0.789802
     15          6           0        2.878097   -3.000740    3.020366
     16          6           0        3.016462   -3.685734    1.643624
     17          6           0        2.253233   -2.973074    0.559538
     18          6           0        1.506444   -1.805282    0.574922
     19          7           0        2.180244   -3.428665   -0.767071
     20          6           0        1.415688   -2.569495   -1.505810
     21          7           0        0.991453   -1.568395   -0.709838
     22          1           0       -5.987606    1.487040    2.217178
     23          1           0       -5.037484    1.909618    0.791349
     24          1           0       -4.221428    1.457815    2.314439
     25          1           0       -5.996031   -0.430339    0.621011
     26          1           0       -5.206321   -0.875308    2.130648
     27          1           0       -2.689431    1.169452    0.020738
     28          1           0       -4.115237   -2.786055    0.376093
     29          1           0       -1.862724   -2.909567   -0.838321
     30          1           0        0.045561    5.131490    1.113881
     31          1           0        1.038345    5.844440    2.388222
     32          1           0        0.552982    4.149203    2.515273
     33          1           0        2.472920    5.354247    0.406745
     34          1           0        2.973311    4.389475    1.791837
     35          1           0       -0.126717    2.630990    0.403889
     36          1           0        3.983246    2.965618   -0.494161
     37          1           0        3.138038    0.844111   -1.654619
     38          1           0        3.276360   -1.978723    3.002333
     39          1           0        1.832482   -2.967404    3.349418
     40          1           0        3.443926   -3.560234    3.771710
     41          1           0        2.664409   -4.724912    1.714107
     42          1           0        4.079452   -3.736283    1.366710
     43          1           0        1.311979   -1.146329    1.404098
     44          1           0        2.629642   -4.266460   -1.122779
     45          1           0        1.205916   -2.690294   -2.556992
     46          8           0       -1.083166    1.288080   -2.420453
     47          1           0       -1.965735    1.122210   -2.807455
     48          1           0       -0.659492    2.089732   -2.783431
     49         29           0       -0.132034    0.006146   -1.150970
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1926858      0.1773110      0.1189035
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2227.0363977398 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13247 LenP2D=   52037.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.48D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999977   -0.000426    0.000439    0.006794 Ang=  -0.78 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.59074083     A.U. after   16 cycles
            NFock= 16  Conv=0.54D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13247 LenP2D=   52037.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000245231   -0.000136713    0.000013237
      3        6          -0.000221570    0.000495704    0.000022833
      4        6          -0.000230655   -0.000518099   -0.000431866
      5        7           0.000458379   -0.000489712    0.000064226
      6        6          -0.000128959   -0.000225022   -0.000359121
      7        7          -0.000800533    0.000667393    0.001074484
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000064991    0.000006260   -0.000209737
     10        6          -0.000250606    0.000456958   -0.000234727
     11        6           0.000228801   -0.000212567   -0.000171497
     12        7           0.000519030    0.000274288    0.000033993
     13        6           0.000338113    0.000018078    0.000288277
     14        7          -0.001064485    0.000127193    0.000217854
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000077503    0.000109598    0.000095569
     17        6           0.000074005    0.000456920   -0.000144175
     18        6           0.000049014   -0.000552159    0.000024198
     19        7           0.000091798   -0.000326982    0.000163198
     20        6           0.000299803    0.000284205    0.000157695
     21        7          -0.000617621    0.000579243   -0.000280314
     22        1           0.000046242    0.000051229   -0.000011463
     23        1           0.000030344    0.000081422    0.000049269
     24        1           0.000088534   -0.000023815   -0.000028200
     25        1           0.000025743    0.000092052   -0.000109037
     26        1          -0.000031255   -0.000075206    0.000088425
     27        1          -0.000032809    0.000165511    0.000039411
     28        1          -0.000024572    0.000059268    0.000022348
     29        1          -0.000068840   -0.000061086   -0.000026703
     30        1          -0.000060331    0.000058341   -0.000088140
     31        1           0.000009424    0.000028806    0.000025792
     32        1           0.000090182    0.000023851    0.000016256
     33        1           0.000027852   -0.000327849    0.000006588
     34        1           0.000076659    0.000005929    0.000153961
     35        1           0.000063243   -0.000105627   -0.000254533
     36        1          -0.000157445    0.000026116   -0.000022478
     37        1          -0.000137169   -0.000079159   -0.000049478
     38        1          -0.000078634   -0.000054297    0.000024656
     39        1          -0.000054138   -0.000051536    0.000085564
     40        1          -0.000012489   -0.000059257   -0.000028929
     41        1          -0.000025557   -0.000076220    0.000064204
     42        1           0.000107656   -0.000024860   -0.000079329
     43        1          -0.000031804    0.000047557    0.000025781
     44        1          -0.000037515   -0.000044382    0.000024331
     45        1          -0.000004494    0.000037082    0.000002817
     46        8          -0.000271169   -0.000531571    0.000187871
     47        1           0.000816630    0.000364202    0.000359916
     48        1           0.000269263    0.000241093   -0.000062871
     49       29           0.000562082   -0.000825373   -0.000867230
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001074484 RMS     0.000278343

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000935480 RMS     0.000155731
 Search for a local minimum.
 Step number  23 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   21   22   23
 DE= -3.26D-05 DEPred=-8.21D-05 R= 3.97D-01
 Trust test= 3.97D-01 RLast= 3.56D-01 DXMaxT set to 2.41D+00
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0
     Eigenvalues ---    0.00100   0.00122   0.00193   0.00231   0.00241
     Eigenvalues ---    0.00254   0.00677   0.00828   0.01343   0.01371
     Eigenvalues ---    0.01459   0.01515   0.01611   0.01765   0.01829
     Eigenvalues ---    0.01855   0.01856   0.01869   0.01942   0.02026
     Eigenvalues ---    0.02056   0.02143   0.02173   0.02243   0.02255
     Eigenvalues ---    0.02286   0.02831   0.03210   0.03756   0.03923
     Eigenvalues ---    0.03998   0.04062   0.04202   0.04283   0.04916
     Eigenvalues ---    0.05265   0.05302   0.05313   0.05331   0.05360
     Eigenvalues ---    0.05398   0.05576   0.05592   0.05605   0.06195
     Eigenvalues ---    0.07747   0.09361   0.09383   0.09440   0.09780
     Eigenvalues ---    0.10654   0.11410   0.12682   0.12920   0.13094
     Eigenvalues ---    0.13506   0.13834   0.13974   0.15464   0.15595
     Eigenvalues ---    0.15965   0.15996   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16003   0.16007
     Eigenvalues ---    0.16014   0.16023   0.16033   0.16069   0.16100
     Eigenvalues ---    0.16121   0.16222   0.16608   0.22091   0.22358
     Eigenvalues ---    0.22601   0.22791   0.22904   0.23412   0.23528
     Eigenvalues ---    0.23630   0.24101   0.24290   0.24904   0.25182
     Eigenvalues ---    0.27224   0.27290   0.28091   0.30582   0.31897
     Eigenvalues ---    0.32157   0.32194   0.33691   0.33722   0.33772
     Eigenvalues ---    0.33864   0.33895   0.33947   0.34024   0.34035
     Eigenvalues ---    0.34076   0.34097   0.34166   0.34234   0.34278
     Eigenvalues ---    0.34444   0.34467   0.36140   0.36207   0.36329
     Eigenvalues ---    0.36345   0.36371   0.36451   0.39264   0.39832
     Eigenvalues ---    0.40588   0.42565   0.42854   0.43018   0.45419
     Eigenvalues ---    0.45425   0.45539   0.45577   0.45617   0.46982
     Eigenvalues ---    0.47636   0.49448   0.49735   0.49888   0.53435
     Eigenvalues ---    0.54484   0.54734   0.626771000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    23   22   21   20   19
 RFO step:  Lambda=-1.64321374D-05.
 DidBck=T Rises=F RFO-DIIS coefs:    0.65448    0.37242   -0.20960   -0.00901    0.19171
 Iteration  1 RMS(Cart)=  0.04769149 RMS(Int)=  0.00130596
 Iteration  2 RMS(Cart)=  0.00226347 RMS(Int)=  0.00018407
 Iteration  3 RMS(Cart)=  0.00000576 RMS(Int)=  0.00018403
 New curvilinear step failed, DQL= 6.06D-09 SP=-4.55D-01.
 ITry= 1 IFail=1 DXMaxC= 2.54D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04735617 RMS(Int)=  0.00129833
 Iteration  2 RMS(Cart)=  0.00225489 RMS(Int)=  0.00018401
 Iteration  3 RMS(Cart)=  0.00000573 RMS(Int)=  0.00018396
 New curvilinear step failed, DQL= 6.46D-09 SP=-4.32D-01.
 ITry= 2 IFail=1 DXMaxC= 2.54D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04704574 RMS(Int)=  0.00129129
 Iteration  2 RMS(Cart)=  0.00224692 RMS(Int)=  0.00018396
 Iteration  3 RMS(Cart)=  0.00000569 RMS(Int)=  0.00018391
 New curvilinear step failed, DQL= 5.96D-09 SP=-4.68D-01.
 ITry= 3 IFail=1 DXMaxC= 2.54D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04676073 RMS(Int)=  0.00128478
 Iteration  2 RMS(Cart)=  0.00223945 RMS(Int)=  0.00018393
 Iteration  3 RMS(Cart)=  0.00000565 RMS(Int)=  0.00018388
 New curvilinear step failed, DQL= 5.95D-09 SP=-4.75D-01.
 ITry= 4 IFail=1 DXMaxC= 2.53D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04650160 RMS(Int)=  0.00127874
 Iteration  2 RMS(Cart)=  0.00223242 RMS(Int)=  0.00018392
 Iteration  3 RMS(Cart)=  0.00000562 RMS(Int)=  0.00018388
 New curvilinear step failed, DQL= 6.92D-09 SP=-4.26D-01.
 ITry= 5 IFail=1 DXMaxC= 2.53D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04626881 RMS(Int)=  0.00127313
 Iteration  2 RMS(Cart)=  0.00222572 RMS(Int)=  0.00018394
 Iteration  3 RMS(Cart)=  0.00000558 RMS(Int)=  0.00018389
 New curvilinear step failed, DQL= 6.00D-09 SP=-4.97D-01.
 ITry= 6 IFail=1 DXMaxC= 2.53D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04606275 RMS(Int)=  0.00126789
 Iteration  2 RMS(Cart)=  0.00221929 RMS(Int)=  0.00018397
 Iteration  3 RMS(Cart)=  0.00000555 RMS(Int)=  0.00018393
 New curvilinear step failed, DQL= 6.88D-09 SP=-4.60D-01.
 ITry= 7 IFail=1 DXMaxC= 2.53D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04588382 RMS(Int)=  0.00126300
 Iteration  2 RMS(Cart)=  0.00221309 RMS(Int)=  0.00018402
 Iteration  3 RMS(Cart)=  0.00000551 RMS(Int)=  0.00018398
 New curvilinear step failed, DQL= 5.92D-09 SP=-4.75D-01.
 ITry= 8 IFail=1 DXMaxC= 2.52D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04573228 RMS(Int)=  0.00125840
 Iteration  2 RMS(Cart)=  0.00220704 RMS(Int)=  0.00018410
 Iteration  3 RMS(Cart)=  0.00000548 RMS(Int)=  0.00018405
 New curvilinear step failed, DQL= 5.92D-09 SP=-4.84D-01.
 ITry= 9 IFail=1 DXMaxC= 2.52D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04560846 RMS(Int)=  0.00125406
 Iteration  2 RMS(Cart)=  0.00220109 RMS(Int)=  0.00018419
 Iteration  3 RMS(Cart)=  0.00000545 RMS(Int)=  0.00018415
 New curvilinear step failed, DQL= 6.09D-09 SP=-4.74D-01.
 ITry=10 IFail=1 DXMaxC= 2.52D-01 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00956789 RMS(Int)=  0.01463245 XScale=  5.00006339
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00957058 RMS(Int)=  0.01097828 XScale=  2.49982227
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00958297 RMS(Int)=  0.00733270 XScale=  1.66636823
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00961897 RMS(Int)=  0.00370966 XScale=  1.24956363
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00974133 RMS(Int)=  0.00050225 XScale=  0.99916547
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00081252 RMS(Int)=  0.00017266 XScale=  0.99890100
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00016250 RMS(Int)=  0.00041504 XScale=  0.99916567
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00016205 RMS(Int)=  0.00033142 XScale=  0.99919752
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00016147 RMS(Int)=  0.00025517 XScale=  0.99928053
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00016067 RMS(Int)=  0.00019551 XScale=  0.99945393
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00015955 RMS(Int)=  0.00017128 XScale=  0.99983593
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00001652 RMS(Int)=  0.00017124 XScale=  1.00007232
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000029 RMS(Int)=  0.00017124 XScale=  1.00007211
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00001067 RMS(Int)=  0.00001586 XScale=  5.05879605
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00001067 RMS(Int)=  0.00001206 XScale=  2.52954118
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00001066 RMS(Int)=  0.00000835 XScale=  1.68645788
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00001066 RMS(Int)=  0.00000493 XScale=  1.26491472
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00001065 RMS(Int)=  0.00000302 XScale=  1.01197619
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000020 RMS(Int)=  0.00000301 XScale=  1.01197858
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20998   0.00012   0.00004   0.00000   0.00006  -5.20992
    Y1       -5.52933   0.00007   0.00008   0.00000   0.00013  -5.52920
    Z1        5.76085  -0.00004  -0.00001   0.00000  -0.00001   5.76084
    X8       -3.00080   0.00006  -0.00003   0.00000  -0.00005  -3.00085
    Y8        7.49975   0.00001  -0.00006   0.00000  -0.00010   7.49966
    Z8        5.36565  -0.00033   0.00000   0.00000   0.00001   5.36565
   X15       10.88575  -0.00015  -0.00001   0.00000  -0.00001  10.88575
   Y15        0.42125  -0.00012  -0.00002   0.00000  -0.00003   0.42122
   Z15        4.21897   0.00024   0.00000   0.00000   0.00000   4.21897
    R1        2.91898   0.00002   0.00166   0.00008   0.00165   2.92063
    R2        2.06832  -0.00006   0.00005  -0.00001   0.00005   2.06836
    R3        2.07357  -0.00002   0.00003  -0.00014  -0.00012   2.07345
    R4        2.07259   0.00001  -0.00015  -0.00007  -0.00023   2.07236
    R5        2.84389  -0.00011   0.00070   0.00007   0.00098   2.84487
    R6        2.07783  -0.00003  -0.00056   0.00010  -0.00047   2.07736
    R7        2.07739   0.00008  -0.00038  -0.00003  -0.00041   2.07698
    R8        2.61583   0.00000   0.00075  -0.00016   0.00096   2.61679
    R9        2.65249   0.00025  -0.00072   0.00030  -0.00051   2.65197
   R10        2.66521  -0.00010  -0.00014   0.00014   0.00031   2.66553
   R11        2.03501   0.00015   0.00009   0.00013   0.00022   2.03523
   R12        2.58115  -0.00007  -0.00019  -0.00011  -0.00046   2.58069
   R13        1.91823  -0.00006   0.00004  -0.00008  -0.00005   1.91818
   R14        2.54096   0.00036   0.00039   0.00000   0.00037   2.54133
   R15        2.03604  -0.00003  -0.00012   0.00001  -0.00011   2.03593
   R16        3.73343   0.00031   0.00097   0.00070   0.00196   3.73539
   R17        2.91834   0.00015   0.00030   0.00015   0.00029   2.91863
   R18        2.07317   0.00006  -0.00006   0.00011   0.00005   2.07321
   R19        2.06790   0.00003  -0.00007   0.00008   0.00001   2.06792
   R20        2.07276   0.00004   0.00017  -0.00020  -0.00003   2.07273
   R21        2.84362   0.00001   0.00034  -0.00028   0.00016   2.84378
   R22        2.07849  -0.00025  -0.00015  -0.00031  -0.00046   2.07803
   R23        2.07739   0.00013  -0.00002   0.00007   0.00005   2.07744
   R24        2.61523   0.00031   0.00030   0.00018   0.00083   2.61606
   R25        2.65325   0.00020   0.00002   0.00011  -0.00001   2.65324
   R26        2.66513  -0.00051   0.00038  -0.00048   0.00014   2.66527
   R27        2.03624  -0.00011   0.00005  -0.00013  -0.00008   2.03616
   R28        2.58210   0.00017  -0.00037   0.00006  -0.00052   2.58157
   R29        1.91818  -0.00003   0.00001  -0.00002  -0.00001   1.91817
   R30        2.54149   0.00020   0.00012   0.00008   0.00020   2.54169
   R31        2.03699  -0.00005   0.00005  -0.00015  -0.00010   2.03689
   R32        3.73925   0.00031   0.00318  -0.00043   0.00295   3.74219
   R33        2.91764  -0.00017  -0.00009  -0.00023  -0.00033   2.91731
   R34        2.07307  -0.00001   0.00001  -0.00001   0.00000   2.07307
   R35        2.07242   0.00011   0.00008   0.00009   0.00016   2.07258
   R36        2.06812  -0.00003  -0.00008   0.00002  -0.00006   2.06806
   R37        2.84443  -0.00004   0.00017  -0.00025  -0.00003   2.84440
   R38        2.07767   0.00005   0.00010   0.00003   0.00013   2.07780
   R39        2.07800   0.00008  -0.00004   0.00012   0.00009   2.07808
   R40        2.61962   0.00008   0.00024  -0.00008   0.00024   2.61985
   R41        2.65423  -0.00019  -0.00010  -0.00010  -0.00021   2.65402
   R42        2.65366   0.00009   0.00036   0.00013   0.00056   2.65422
   R43        2.03492   0.00005  -0.00001   0.00008   0.00007   2.03499
   R44        2.58309  -0.00001  -0.00022  -0.00011  -0.00036   2.58273
   R45        1.91822  -0.00003   0.00007  -0.00004   0.00003   1.91825
   R46        2.54640   0.00007   0.00024   0.00003   0.00026   2.54666
   R47        2.03844  -0.00001   0.00001   0.00001   0.00002   2.03846
   R48        3.74909  -0.00021  -0.00266   0.00082  -0.00179   3.74731
   R49        1.84789  -0.00083   0.00017  -0.00059  -0.00043   1.84746
   R50        1.84565   0.00012  -0.00029   0.00021  -0.00007   1.84558
   R51        3.85411  -0.00094  -0.00258  -0.00051  -0.00310   3.85102
    A1        1.91567   0.00005   0.00011   0.00018   0.00030   1.91597
    A2        1.94636   0.00013  -0.00037   0.00074   0.00037   1.94674
    A3        1.94587  -0.00018  -0.00010  -0.00075  -0.00085   1.94503
    A4        1.87188  -0.00002   0.00060   0.00029   0.00090   1.87277
    A5        1.87925   0.00003   0.00108  -0.00031   0.00077   1.88002
    A6        1.90211  -0.00001  -0.00127  -0.00015  -0.00141   1.90070
    A7        1.96337  -0.00012   0.00055  -0.00005   0.00104   1.96441
    A8        1.91126   0.00017  -0.00086   0.00046  -0.00061   1.91065
    A9        1.90971  -0.00011   0.00037  -0.00046  -0.00018   1.90952
   A10        1.91423  -0.00009  -0.00071   0.00009  -0.00078   1.91345
   A11        1.90493   0.00015   0.00076   0.00018   0.00078   1.90571
   A12        1.85730   0.00000  -0.00014  -0.00024  -0.00031   1.85699
   A13        2.28934   0.00010   0.00128   0.00009   0.00198   2.29132
   A14        2.16706  -0.00030  -0.00118  -0.00020  -0.00194   2.16512
   A15        1.82660   0.00019  -0.00013   0.00009  -0.00008   1.82652
   A16        1.91026  -0.00004  -0.00016  -0.00009  -0.00034   1.90993
   A17        2.23410   0.00008   0.00063  -0.00007   0.00060   2.23470
   A18        2.13880  -0.00003  -0.00047   0.00016  -0.00027   2.13853
   A19        1.91465  -0.00023   0.00048  -0.00010   0.00048   1.91513
   A20        2.18334   0.00009  -0.00079   0.00012  -0.00072   2.18261
   A21        2.18520   0.00014   0.00031  -0.00002   0.00024   2.18543
   A22        1.90561   0.00012  -0.00024   0.00005  -0.00003   1.90559
   A23        2.17290  -0.00011   0.00038  -0.00019   0.00011   2.17302
   A24        2.20464  -0.00001  -0.00017   0.00015  -0.00011   2.20454
   A25        1.86759  -0.00004   0.00005   0.00006  -0.00001   1.86758
   A26        2.06047   0.00047   0.00775  -0.00058   0.00812   2.06859
   A27        2.33614  -0.00042  -0.00845   0.00129  -0.00794   2.32820
   A28        1.94661  -0.00008  -0.00003   0.00004   0.00001   1.94662
   A29        1.91686   0.00000   0.00024  -0.00058  -0.00034   1.91653
   A30        1.94544  -0.00008  -0.00002  -0.00023  -0.00025   1.94519
   A31        1.87397   0.00003   0.00066  -0.00053   0.00013   1.87410
   A32        1.90068   0.00011  -0.00066   0.00066   0.00000   1.90068
   A33        1.87760   0.00002  -0.00017   0.00065   0.00048   1.87808
   A34        1.95984   0.00043   0.00069   0.00063   0.00167   1.96151
   A35        1.91223  -0.00006  -0.00005  -0.00051  -0.00064   1.91159
   A36        1.91121  -0.00026  -0.00040  -0.00002  -0.00052   1.91069
   A37        1.91291  -0.00022   0.00037  -0.00100  -0.00074   1.91217
   A38        1.90832  -0.00006  -0.00052   0.00024  -0.00038   1.90794
   A39        1.85646   0.00015  -0.00014   0.00065   0.00055   1.85701
   A40        2.28706  -0.00005   0.00185  -0.00021   0.00217   2.28923
   A41        2.16878   0.00008  -0.00175   0.00019  -0.00210   2.16668
   A42        1.82732  -0.00003  -0.00012   0.00002  -0.00009   1.82723
   A43        1.90975   0.00014  -0.00013   0.00008  -0.00017   1.90958
   A44        2.23119   0.00018   0.00030   0.00067   0.00103   2.23223
   A45        2.14215  -0.00032  -0.00011  -0.00080  -0.00083   2.14131
   A46        1.91429  -0.00022   0.00029  -0.00024   0.00010   1.91438
   A47        2.18433   0.00003  -0.00056   0.00000  -0.00058   2.18375
   A48        2.18457   0.00019   0.00027   0.00024   0.00049   2.18506
   A49        1.90488   0.00011  -0.00002   0.00015   0.00031   1.90519
   A50        2.17220   0.00005   0.00011   0.00029   0.00031   2.17251
   A51        2.20607  -0.00016  -0.00008  -0.00044  -0.00061   2.20546
   A52        1.86851   0.00000  -0.00001  -0.00002  -0.00014   1.86836
   A53        2.06556  -0.00002   0.00144  -0.00046   0.00182   2.06737
   A54        2.34426   0.00002  -0.00196  -0.00022  -0.00312   2.34114
   A55        1.94565   0.00005   0.00001   0.00028   0.00029   1.94594
   A56        1.94602   0.00004   0.00011   0.00007   0.00019   1.94621
   A57        1.91669  -0.00005  -0.00008  -0.00020  -0.00027   1.91641
   A58        1.89943  -0.00006  -0.00008  -0.00026  -0.00034   1.89909
   A59        1.87535   0.00004   0.00028   0.00025   0.00053   1.87588
   A60        1.87811  -0.00002  -0.00025  -0.00014  -0.00040   1.87771
   A61        1.96787   0.00001   0.00105  -0.00025   0.00092   1.96880
   A62        1.91079  -0.00004  -0.00038  -0.00004  -0.00043   1.91035
   A63        1.90877   0.00004   0.00003   0.00036   0.00033   1.90910
   A64        1.90849   0.00000  -0.00051  -0.00005  -0.00060   1.90789
   A65        1.90769   0.00000  -0.00007   0.00003  -0.00009   1.90761
   A66        1.85692  -0.00001  -0.00019  -0.00002  -0.00019   1.85673
   A67        2.29698   0.00013   0.00072   0.00005   0.00091   2.29789
   A68        2.15679  -0.00012  -0.00067  -0.00014  -0.00093   2.15586
   A69        1.82941  -0.00001  -0.00005   0.00009   0.00003   1.82943
   A70        1.90659   0.00011  -0.00010  -0.00001  -0.00014   1.90645
   A71        2.24124  -0.00003   0.00018  -0.00005   0.00014   2.24138
   A72        2.13534  -0.00007  -0.00007   0.00007   0.00001   2.13535
   A73        1.91308  -0.00002   0.00026  -0.00005   0.00023   1.91331
   A74        2.18424   0.00002  -0.00001   0.00009   0.00008   2.18432
   A75        2.18586   0.00000  -0.00027  -0.00004  -0.00032   2.18554
   A76        1.90056   0.00017  -0.00006   0.00012   0.00009   1.90065
   A77        2.17128  -0.00008  -0.00012  -0.00002  -0.00015   2.17113
   A78        2.21132  -0.00010   0.00018  -0.00010   0.00006   2.21137
   A79        1.87512  -0.00025  -0.00005  -0.00013  -0.00020   1.87492
   A80        2.14718  -0.00005   0.00353   0.00005   0.00374   2.15092
   A81        2.26084   0.00030  -0.00347   0.00008  -0.00354   2.25730
   A82        1.96455   0.00049   0.00083   0.00078   0.00159   1.96614
   A83        2.16595  -0.00040  -0.00127  -0.00046  -0.00176   2.16419
   A84        2.14711  -0.00010  -0.00007  -0.00101  -0.00111   2.14600
   A85        2.55061  -0.00042  -0.00774   0.00152  -0.00550   2.54510
   A86        1.70640   0.00037   0.00617  -0.00084   0.00515   1.71155
   A87        1.56664  -0.00024   0.00248  -0.00088   0.00129   1.56793
   A88        1.69777  -0.00008   0.00102  -0.00008   0.00066   1.69843
   A89        1.56427   0.00010  -0.00160   0.00030  -0.00098   1.56329
   A90        2.69365   0.00003  -0.00883   0.00156  -0.00723   2.68642
    D1       -3.13009   0.00000  -0.00251  -0.00115  -0.00368  -3.13378
    D2        1.01977   0.00007  -0.00136  -0.00156  -0.00295   1.01681
    D3       -1.00972   0.00003  -0.00091  -0.00128  -0.00213  -1.01185
    D4        1.08124  -0.00009  -0.00310  -0.00209  -0.00522   1.07601
    D5       -1.05209  -0.00001  -0.00196  -0.00251  -0.00449  -1.05658
    D6       -3.08157  -0.00005  -0.00151  -0.00222  -0.00367  -3.08524
    D7       -1.04936  -0.00004  -0.00115  -0.00190  -0.00307  -1.05243
    D8        3.10050   0.00003   0.00000  -0.00231  -0.00234   3.09816
    D9        1.07101  -0.00001   0.00045  -0.00202  -0.00151   1.06950
   D10       -0.15188  -0.00017  -0.10988   0.00209  -0.10772  -0.25959
   D11        2.96563  -0.00018  -0.11191   0.00152  -0.11025   2.85539
   D12        1.97977  -0.00010  -0.11111   0.00271  -0.10835   1.87142
   D13       -1.18591  -0.00011  -0.11313   0.00214  -0.11088  -1.29678
   D14       -2.27497  -0.00006  -0.11125   0.00258  -0.10872  -2.38369
   D15        0.84254  -0.00007  -0.11328   0.00201  -0.11125   0.73129
   D16        3.11395  -0.00017  -0.00304  -0.00022  -0.00306   3.11089
   D17       -0.02145   0.00004  -0.00146   0.00053  -0.00091  -0.02236
   D18       -0.00705  -0.00016  -0.00129   0.00027  -0.00087  -0.00792
   D19        3.14074   0.00006   0.00029   0.00102   0.00128  -3.14116
   D20       -3.11197   0.00007   0.00017  -0.00076  -0.00078  -3.11275
   D21        0.03054   0.00005   0.00183   0.00097   0.00274   0.03327
   D22        0.01088   0.00006  -0.00138  -0.00121  -0.00271   0.00817
   D23       -3.12979   0.00004   0.00028   0.00052   0.00080  -3.12899
   D24        0.00078   0.00020   0.00351   0.00076   0.00416   0.00494
   D25       -2.96124   0.00020   0.00765  -0.00299   0.00444  -2.95680
   D26        3.13659   0.00000   0.00204   0.00005   0.00215   3.13873
   D27        0.17457   0.00000   0.00618  -0.00370   0.00243   0.17699
   D28       -0.01087   0.00006   0.00366   0.00174   0.00546  -0.00541
   D29        3.12330   0.00002   0.00087   0.00235   0.00334   3.12664
   D30        3.12980   0.00008   0.00199   0.00001   0.00194   3.13174
   D31       -0.01922   0.00004  -0.00080   0.00062  -0.00018  -0.01940
   D32        0.00615  -0.00016  -0.00434  -0.00152  -0.00582   0.00033
   D33        2.92739  -0.00001  -0.00648   0.00277  -0.00351   2.92388
   D34       -3.12785  -0.00011  -0.00150  -0.00214  -0.00366  -3.13151
   D35       -0.20661   0.00004  -0.00363   0.00215  -0.00134  -0.20795
   D36        0.48424  -0.00021   0.02004  -0.00026   0.02003   0.50427
   D37        2.50255  -0.00011   0.02559  -0.00055   0.02537   2.52792
   D38       -1.06864  -0.00005   0.01908   0.00056   0.01970  -1.04894
   D39       -2.41823  -0.00031   0.02349  -0.00500   0.01856  -2.39967
   D40       -0.39992  -0.00020   0.02904  -0.00529   0.02391  -0.37602
   D41        2.31207  -0.00014   0.02253  -0.00418   0.01824   2.33030
   D42       -1.07002  -0.00001   0.00246  -0.00449  -0.00204  -1.07206
   D43        1.05992  -0.00003   0.00336  -0.00571  -0.00231   1.05760
   D44        3.08979  -0.00004   0.00293  -0.00522  -0.00231   3.08748
   D45        3.13777   0.00001   0.00150  -0.00348  -0.00199   3.13579
   D46       -1.01547  -0.00002   0.00240  -0.00469  -0.00226  -1.01774
   D47        1.01440  -0.00002   0.00197  -0.00421  -0.00226   1.01214
   D48        1.05860   0.00003   0.00157  -0.00377  -0.00221   1.05639
   D49       -3.09464   0.00000   0.00247  -0.00499  -0.00249  -3.09713
   D50       -1.06477   0.00000   0.00204  -0.00450  -0.00248  -1.06725
   D51        0.06712   0.00009   0.00597   0.03410   0.04009   0.10721
   D52       -3.06675   0.00016   0.00934   0.03450   0.04387  -3.02288
   D53       -2.06243   0.00003   0.00531   0.03503   0.04031  -2.02212
   D54        1.08689   0.00009   0.00867   0.03543   0.04408   1.13097
   D55        2.19214   0.00001   0.00557   0.03467   0.04028   2.23242
   D56       -0.94173   0.00008   0.00893   0.03508   0.04405  -0.89767
   D57       -3.12801   0.00003   0.00013   0.00277   0.00291  -3.12510
   D58       -0.00143   0.00007   0.00591  -0.00059   0.00531   0.00388
   D59        0.00699  -0.00002  -0.00276   0.00243  -0.00033   0.00665
   D60        3.13357   0.00002   0.00302  -0.00093   0.00207   3.13563
   D61        3.12760  -0.00005  -0.00170  -0.00127  -0.00299   3.12461
   D62       -0.01263  -0.00010  -0.00217  -0.00302  -0.00520  -0.01782
   D63       -0.00797   0.00001   0.00090  -0.00096  -0.00006  -0.00803
   D64        3.13499  -0.00004   0.00043  -0.00270  -0.00227   3.13272
   D65       -0.00360   0.00003   0.00368  -0.00307   0.00061  -0.00299
   D66        3.04713  -0.00002  -0.00249  -0.00965  -0.01219   3.03494
   D67       -3.13110  -0.00001  -0.00174   0.00007  -0.00166  -3.13275
   D68       -0.08036  -0.00006  -0.00791  -0.00651  -0.01446  -0.09482
   D69        0.00604   0.00002   0.00138  -0.00094   0.00045   0.00650
   D70       -3.12703  -0.00005  -0.00010  -0.00134  -0.00144  -3.12847
   D71       -3.13691   0.00007   0.00185   0.00081   0.00266  -3.13425
   D72        0.01320   0.00000   0.00037   0.00040   0.00076   0.01397
   D73       -0.00152  -0.00003  -0.00305   0.00242  -0.00064  -0.00216
   D74       -3.03127   0.00004   0.00414   0.01053   0.01463  -3.01664
   D75        3.13135   0.00004  -0.00154   0.00283   0.00130   3.13265
   D76        0.10160   0.00011   0.00566   0.01094   0.01657   0.11817
   D77       -0.25918   0.00015   0.00553  -0.01790  -0.01229  -0.27147
   D78       -2.27986  -0.00008  -0.00153  -0.01740  -0.01889  -2.29875
   D79        1.29443  -0.00012   0.00782  -0.01909  -0.01126   1.28317
   D80        2.76088   0.00007  -0.00243  -0.02669  -0.02904   2.73183
   D81        0.74020  -0.00016  -0.00949  -0.02619  -0.03565   0.70455
   D82       -1.96870  -0.00020  -0.00014  -0.02788  -0.02801  -1.99672
   D83       -1.07210   0.00001   0.00104   0.00189   0.00294  -1.06915
   D84        3.08238   0.00004   0.00126   0.00216   0.00340   3.08578
   D85        1.05415   0.00005   0.00168   0.00201   0.00369   1.05784
   D86        1.05464  -0.00001   0.00103   0.00180   0.00284   1.05748
   D87       -1.07406   0.00002   0.00124   0.00207   0.00329  -1.07077
   D88       -3.10229   0.00003   0.00166   0.00192   0.00359  -3.09871
   D89        3.13470  -0.00004   0.00073   0.00154   0.00228   3.13699
   D90        1.00599  -0.00001   0.00095   0.00181   0.00274   1.00873
   D91       -1.02223   0.00000   0.00137   0.00165   0.00303  -1.01920
   D92        0.04884  -0.00006  -0.01631  -0.00040  -0.01675   0.03209
   D93       -3.09767   0.00004  -0.01376   0.00044  -0.01339  -3.11105
   D94        2.17884  -0.00011  -0.01646  -0.00066  -0.01711   2.16173
   D95       -0.96766  -0.00001  -0.01391   0.00018  -0.01375  -0.98141
   D96       -2.07802  -0.00012  -0.01701  -0.00071  -0.01773  -2.09575
   D97        1.05866  -0.00002  -0.01445   0.00013  -0.01436   1.04429
   D98       -3.14076  -0.00005   0.00110  -0.00248  -0.00146   3.14096
   D99       -0.00369   0.00003   0.00300  -0.00066   0.00234  -0.00135
   D100       0.00507  -0.00013  -0.00111  -0.00320  -0.00436   0.00070
   D101      -3.14104  -0.00006   0.00080  -0.00138  -0.00056   3.14158
   D102       3.14018   0.00009  -0.00021   0.00134   0.00120   3.14137
   D103      -0.00481  -0.00001  -0.00271   0.00144  -0.00124  -0.00605
   D104      -0.00522   0.00017   0.00176   0.00199   0.00380  -0.00142
   D105       3.13298   0.00007  -0.00074   0.00209   0.00136   3.13434
   D106      -0.00317   0.00005   0.00007   0.00332   0.00342   0.00025
   D107      -3.13481   0.00000  -0.00132   0.00385   0.00264  -3.13217
   D108      -3.14058  -0.00002  -0.00170   0.00162  -0.00010  -3.14068
   D109       0.01097  -0.00007  -0.00308   0.00216  -0.00088   0.01009
   D110       0.00343  -0.00015  -0.00179   0.00001  -0.00180   0.00163
   D111       3.13764  -0.00007  -0.00160  -0.00025  -0.00188   3.13576
   D112      -3.13476  -0.00005   0.00071  -0.00009   0.00064  -3.13412
   D113      -0.00055   0.00003   0.00090  -0.00035   0.00056   0.00001
   D114      -0.00018   0.00006   0.00105  -0.00201  -0.00097  -0.00115
   D115       3.13060   0.00011   0.00257  -0.00259  -0.00007   3.13053
   D116      -3.13417  -0.00002   0.00086  -0.00175  -0.00089  -3.13506
   D117      -0.00339   0.00004   0.00237  -0.00233   0.00001  -0.00338
   D118      -1.50095   0.00027  -0.00498   0.00318  -0.00217  -1.50311
   D119       1.10965  -0.00006  -0.01011   0.00443  -0.00550   1.10416
   D120       2.93364   0.00002  -0.01711   0.00603  -0.01117   2.92246
   D121       1.65296   0.00021  -0.00670   0.00384  -0.00316   1.64979
   D122      -2.01963  -0.00012  -0.01183   0.00509  -0.00650  -2.02612
   D123      -0.19565  -0.00004  -0.01883   0.00669  -0.01217  -0.20782
   D124      -0.42245  -0.00028  -0.00431   0.00098  -0.00301  -0.42546
   D125      -2.97315   0.00013   0.00345  -0.00056   0.00250  -2.97065
   D126       1.45669   0.00009   0.00916  -0.00195   0.00727   1.46396
   D127       2.84089  -0.00018   0.00130   0.00847   0.01010   2.85099
   D128       0.29019   0.00024   0.00907   0.00694   0.01561   0.30580
   D129      -1.56316   0.00020   0.01477   0.00554   0.02039  -1.54278
         Item               Value     Threshold  Converged?
 Maximum Force            0.000935     0.000450     NO 
 RMS     Force            0.000156     0.000300     YES
 Maximum Displacement     0.253895     0.001800     NO 
 RMS     Displacement     0.048070     0.001200     NO 
 Predicted change in Energy=-3.932404D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756973   -2.925929    3.048505
      2          6           0       -1.879610   -3.946935    2.289267
      3          6           0       -0.957853   -3.290523    1.296374
      4          6           0       -0.948892   -2.011931    0.764733
      5          7           0        0.156296   -3.921584    0.722037
      6          6           0        0.803676   -3.049939   -0.106280
      7          7           0        0.153912   -1.872517   -0.103600
      8          6           0       -1.587984    3.968647    2.839381
      9          6           0       -0.659519    4.664508    1.820005
     10          6           0       -0.050248    3.694270    0.844282
     11          6           0       -0.268788    2.341483    0.647657
     12          7           0        0.933380    4.036638   -0.097298
     13          6           0        1.289507    2.929525   -0.814048
     14          7           0        0.571879    1.876068   -0.384769
     15          6           0        5.760489    0.222901    2.232582
     16          6           0        6.002044   -0.161231    0.757001
     17          6           0        4.726521   -0.263038   -0.035641
     18          6           0        3.403447   -0.043200    0.315302
     19          7           0        4.682288   -0.632718   -1.389836
     20          6           0        3.386112   -0.633788   -1.823262
     21          7           0        2.583797   -0.276187   -0.801240
     22          1           0       -3.401571   -3.449455    3.761534
     23          1           0       -3.410685   -2.369647    2.365052
     24          1           0       -2.144530   -2.212892    3.613412
     25          1           0       -2.524702   -4.671075    1.771662
     26          1           0       -1.282724   -4.523014    3.010278
     27          1           0       -1.641887   -1.209565    0.954180
     28          1           0        0.435175   -4.882297    0.894087
     29          1           0        1.698339   -3.283636   -0.659169
     30          1           0       -2.432785    3.475058    2.343089
     31          1           0       -2.002153    4.709699    3.529879
     32          1           0       -1.043755    3.226679    3.436336
     33          1           0       -1.225149    5.431730    1.271685
     34          1           0        0.141859    5.193215    2.355537
     35          1           0       -0.950257    1.697174    1.178174
     36          1           0        1.320204    4.966233   -0.225931
     37          1           0        2.035100    2.920396   -1.592396
     38          1           0        5.278545    1.204625    2.318651
     39          1           0        5.139972   -0.521853    2.745600
     40          1           0        6.716395    0.278390    2.762503
     41          1           0        6.536264   -1.121162    0.711205
     42          1           0        6.662087    0.583673    0.289300
     43          1           0        3.005284    0.257231    1.269691
     44          1           0        5.490642   -0.859113   -1.960563
     45          1           0        3.079870   -0.877765   -2.828397
     46          8           0       -1.229182    0.078767   -1.625640
     47          1           0       -1.771333   -0.690502   -1.890339
     48          1           0       -1.614236    0.928043   -1.915966
     49         29           0        0.612209   -0.066978   -0.764857
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.545530   0.000000
     3  C    2.537662   1.505440   0.000000
     4  C    3.052894   2.633379   1.384746   0.000000
     5  N    3.858875   2.569390   1.403363   2.206817   0.000000
     6  C    4.758810   3.707192   2.264576   2.215315   1.365642
     7  N    4.417996   3.763540   2.281817   1.410537   2.209153
     8  C    6.996102   7.940032   7.448053   6.362382   8.353527
     9  C    7.970147   8.710096   7.977826   6.765513   8.694370
    10  C    7.484116   7.988902   7.058007   5.777076   7.619635
    11  C    6.300854   6.695808   5.710967   4.407773   6.277917
    12  N    8.484817   8.794660   7.694568   6.393061   8.037940
    13  C    8.098126   8.182883   6.942154   5.649864   7.112062
    14  N    6.777005   6.860586   5.644466   4.330201   5.916967
    15  C    9.117457   8.704129   7.639159   7.222524   7.132005
    16  C    9.466516   8.876929   7.650069   7.193099   6.950846
    17  C    8.520893   7.913107   6.576628   5.992457   5.903050
    18  C    7.330164   6.859036   5.525265   4.797994   5.074573
    19  N    8.961043   8.220605   6.789024   6.185030   5.980072
    20  C    8.168569   7.457726   5.971634   5.233475   5.264966
    21  N    7.096865   6.553444   5.101910   4.236150   4.637031
    22  H    1.094530   2.175183   3.474771   4.130729   4.703176
    23  H    1.097222   2.199494   2.829571   2.957939   4.222719
    24  H    1.096644   2.197828   2.817474   3.095950   4.071054
    25  H    2.174813   1.099290   2.141691   3.250866   2.975096
    26  H    2.173833   1.099088   2.135894   3.385182   2.769214
    27  H    2.928399   3.054860   2.217067   1.076997   3.262269
    28  H    4.319572   2.860010   2.153161   3.189260   1.015059
    29  H    5.807289   4.683477   3.298416   3.263826   2.166242
    30  H    6.447895   7.442774   7.003152   5.899169   8.002591
    31  H    7.687931   8.745940   8.371539   7.344093   9.329627
    32  H    6.398446   7.312671   6.860083   5.881283   7.739846
    33  H    8.680670   9.456382   8.726383   7.466017   9.470744
    34  H    8.648926   9.361254   8.620035   7.458855   9.260027
    35  H    5.304285   5.827023   4.989103   3.732076   5.744821
    36  H    9.467393   9.798449   8.699482   7.404390   9.013691
    37  H    8.870256   8.806390   7.475178   6.228011   7.463190
    38  H    9.064421   8.819219   7.755261   7.179267   7.420556
    39  H    8.260331   7.823934   6.851953   6.574073   6.363176
    40  H   10.004707   9.590027   8.589572   8.245804   8.052216
    41  H    9.751123   9.016773   7.823703   7.538163   6.967530
    42  H   10.423493   9.873543   8.607385   8.055445   7.925271
    43  H    6.819113   6.525086   5.319185   4.586894   5.087157
    44  H    9.868416   9.050763   7.622498   7.086877   6.710464
    45  H    8.532390   7.759300   6.256065   5.516144   5.515225
    46  O    5.762809   5.652950   4.468099   3.188019   4.840862
    47  H    5.510063   5.299546   4.192493   3.077659   4.580409
    48  H    6.387873   6.443588   5.342871   4.033891   5.797648
    49  Cu   5.836670   5.530905   4.135821   2.925667   4.156525
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344813   0.000000
     8  C    7.978565   6.768644   0.000000
     9  C    8.084813   6.862552   1.544473   0.000000
    10  C    6.864190   5.650600   2.533838   1.504862   0.000000
    11  C    5.548516   4.301263   3.031764   2.631257   1.384360
    12  N    7.087769   5.960346   3.871174   2.570525   1.404035
    13  C    6.040774   4.985371   4.765215   3.707709   2.264914
    14  N    4.939315   3.782281   4.408973   3.762016   2.281111
    15  C    6.383710   6.425125   8.270362   7.817583   6.909591
    16  C    6.009403   6.153843   8.888236   8.294224   7.176542
    17  C    4.812538   4.848071   8.126861   7.532168   6.265147
    18  C    3.997126   3.752514   6.883333   6.397995   5.116298
    19  N    4.747010   4.868028   8.852975   8.179156   6.790509
    20  C    3.931258   3.865076   8.225830   7.596872   6.136485
    21  N    3.368308   2.989868   6.976854   6.465330   5.040879
    22  H    5.727452   5.483379   7.692054   8.782071   8.412760
    23  H    4.932658   4.364370   6.612201   7.572670   7.097631
    24  H    4.819614   4.383477   6.254622   7.260867   6.851909
    25  H    4.151247   4.303894   8.755699   9.520208   8.772796
    26  H    4.029386   4.334200   8.498864   9.285240   8.586867
    27  H    3.239186   2.187075   5.510968   6.018258   5.156839
    28  H    2.119921   3.183278   9.285287   9.653868   8.590437
    29  H    1.077368   2.164524   8.696860   8.653253   7.349087
    30  H    7.684378   6.424473   1.097098   2.198381   2.823288
    31  H    9.017001   7.821532   1.094295   2.174483   3.471810
    32  H    7.440367   6.321974   1.096840   2.197160   2.815038
    33  H    8.829135   7.559447   2.174841   1.099647   2.140522
    34  H    8.628332   7.481448   2.173943   1.099333   2.137202
    35  H    5.221224   3.950295   2.885463   3.049844   2.215828
    36  H    8.033687   6.938567   4.341529   2.862900   2.154388
    37  H    6.274539   5.359795   5.819469   4.684803   3.299236
    38  H    6.633706   6.449649   7.420256   6.890576   6.063673
    39  H    5.773032   5.899409   8.089424   7.835124   6.951913
    40  H    7.366677   7.477107   9.087718   8.633102   7.818905
    41  H    6.103362   6.477874   9.820321   9.299608   8.160162
    42  H    6.905114   6.967322   9.274946   8.520691   7.418844
    43  H    4.204491   3.814719   6.110372   5.758274   4.618494
    44  H    5.495974   5.740731   9.821083   9.089970   7.700773
    45  H    4.160447   4.120107   8.797742   8.142939   6.647534
    46  O    4.028619   2.834972   5.932648   5.764200   4.534563
    47  H    3.921795   2.880306   6.641652   6.609002   5.446697
    48  H    4.994557   3.775468   5.644403   5.369370   4.209161
    49  Cu   3.060790   1.976682   5.841031   5.539473   4.144292
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207649   0.000000
    13  C    2.216000   1.366110   0.000000
    14  N    1.410403   2.209385   1.345006   0.000000
    15  C    6.584266   6.578292   6.049583   6.041950   0.000000
    16  C    6.752693   6.636512   5.850553   5.911084   1.543776
    17  C    5.674816   5.734015   4.755148   4.686012   2.539697
    18  C    4.391182   4.787123   3.818542   3.491628   3.049987
    19  N    6.124574   6.125999   4.952986   4.919312   3.875115
    20  C    5.321275   5.550470   4.255756   4.035907   4.777180
    21  N    4.133853   4.671174   3.457157   2.975477   4.420921
    22  H    7.283236   9.472274   9.145138   7.832071   9.988355
    23  H    5.917408   8.122472   7.764000   6.438045   9.531489
    24  H    5.749474   7.893005   7.605226   6.331187   8.386245
    25  H    7.451746   9.553827   8.888375   7.556725   9.633683
    26  H    7.330168   9.372075   8.762544   7.477577   8.528504
    27  H    3.819595   5.938034   5.371384   4.026745   7.647316
    28  H    7.262183   8.987684   8.041901   6.879656   7.497572
    29  H    6.100766   7.381549   6.228522   5.288360   6.095825
    30  H    2.973611   4.195465   4.911270   4.361879   8.815809
    31  H    4.113418   4.714529   5.733564   5.475361   9.059413
    32  H    3.026694   4.129366   4.857795   4.362942   7.534550
    33  H    3.294490   2.911983   4.115192   4.314613   8.766662
    34  H    3.349307   2.824991   4.060500   4.324079   7.502542
    35  H    1.077489   3.263129   3.241015   2.188994   6.951214
    36  H    3.190198   1.015050   2.120143   3.183448   6.946915
    37  H    3.265100   2.166818   1.077876   2.165641   5.982096
    38  H    5.904030   5.721676   5.357379   5.469188   1.097024
    39  H    6.469524   6.823293   6.277673   6.034626   1.096762
    40  H    7.584307   7.466335   7.019355   7.086111   1.094372
    41  H    7.635619   7.658257   6.801685   6.764498   2.173228
    42  H    7.159283   6.700038   5.965317   6.262210   2.172414
    43  H    3.930723   4.521655   3.798291   3.358472   2.918817
    44  H    7.086442   6.943253   5.772158   5.844533   4.338898
    45  H    5.801725   6.018112   4.664595   4.454765   5.831868
    46  O    3.348152   4.762063   3.889639   2.830879   7.985121
    47  H    4.229894   5.733788   4.861249   3.787436   8.634879
    48  H    3.221833   4.411492   3.694844   2.832387   8.490833
    49  Cu   2.927804   4.169946   3.072487   1.980283   5.964349
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505193   0.000000
    18  C    2.638511   1.386367   0.000000
    19  N    2.563780   1.404445   2.211439   0.000000
    20  C    3.704615   2.264893   2.218682   1.366723   0.000000
    21  N    3.758424   2.275430   1.404555   2.208445   1.347634
    22  H   10.405172   9.520382   8.353883   9.990966   9.229874
    23  H    9.801143   8.741581   7.486402   9.089132   8.170167
    24  H    8.873278   8.020527   6.809196   8.610162   7.914481
    25  H    9.699157   8.676254   7.660363   8.845570   8.010050
    26  H    8.784661   7.970950   7.020814   8.371188   7.764485
    27  H    7.718003   6.514006   5.217659   6.769221   5.772909
    28  H    7.300500   6.373194   5.706356   6.427534   5.843103
    29  H    5.502438   4.322347   3.789117   4.057732   3.350431
    30  H    9.321192   8.419464   7.109969   9.024014   8.252312
    31  H    9.771489   9.094839   7.883151   9.870501   9.286677
    32  H    8.264385   7.584776   6.341180   8.424634   7.886082
    33  H    9.153056   8.340375   7.232802   8.874629   8.223924
    34  H    8.097356   7.517150   6.497734   8.281595   7.870292
    35  H    7.208713   6.127119   4.767409   6.614276   5.765943
    36  H    7.012608   6.243755   5.452271   6.633743   6.178971
    37  H    5.545516   4.449886   3.780819   4.435455   3.809299
    38  H    2.197218   2.828685   3.014377   4.181415   4.910856
    39  H    2.197212   2.823690   3.025058   4.162162   4.895207
    40  H    2.173845   3.475968   4.131324   4.712709   5.740391
    41  H    1.099525   2.137598   3.336658   2.844324   4.072409
    42  H    1.099674   2.137503   3.318490   2.866829   4.083765
    43  H    3.068963   2.221987   1.076871   3.267635   3.241189
    44  H    2.851969   2.155113   3.194003   1.015095   2.121006
    45  H    4.680555   3.299823   3.268645   2.167313   1.078705
    46  O    7.617429   6.173761   5.024280   5.958800   4.674156
    47  H    8.228848   6.770874   5.662349   6.473258   5.158193
    48  H    8.144876   6.720082   5.576649   6.508380   5.239408
    49  Cu   5.601362   4.183032   2.993045   4.156465   3.022587
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.167812   0.000000
    23  H    7.095194   1.765285   0.000000
    24  H    6.752559   1.769514   1.784972   0.000000
    25  H    7.213295   2.494162   2.536463   3.095034   0.000000
    26  H    6.892981   2.491270   3.095403   2.538335   1.760285
    27  H    4.670020   3.999354   2.542636   2.886318   3.664654
    28  H    5.357887   4.999591   4.823669   4.601666   3.094451
    29  H    3.138306   6.751236   6.006946   5.845432   5.066360
    30  H    7.008904   7.134383   5.925990   5.835203   8.166668
    31  H    8.040435   8.281535   7.311493   6.924559   9.558416
    32  H    6.586824   7.087723   6.169998   5.552657   8.206026
    33  H    7.168361   9.476899   8.175176   8.047931  10.198308
    34  H    6.770720   9.446082   8.355689   7.852404  10.235022
    35  H    4.505748   6.258632   4.899124   4.758707   6.586782
    36  H    5.423156  10.441209   9.105473   8.847869  10.566522
    37  H    3.338434   9.939666   8.561689   8.421425   9.473073
    38  H    4.380434   9.954235   9.395759   8.273928   9.783339
    39  H    4.378865   9.086304   8.756306   7.528392   8.769939
    40  H    5.485088  10.829040  10.475104   9.243729  10.529808
    41  H    4.315492  10.652981  10.160497   9.217964   9.789155
    42  H    4.308258  11.384188  10.700073   9.819725  10.686761
    43  H    2.179666   7.810032   7.018900   6.173745   7.424347
    44  H    3.183329  10.886860  10.011307   9.549752   9.628411
    45  H    2.171946   9.594262   8.445408   8.400823   8.182969
    46  O    3.917198   6.796269   5.165202   5.791134   5.981725
    47  H    4.508320   6.497166   4.859562   5.722606   5.461023
    48  H    4.507357   7.388577   5.694656   6.381278   6.765920
    49  Cu   1.982990   6.931075   5.593057   5.601232   6.121426
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.916054   0.000000
    28  H    2.749278   4.219805   0.000000
    29  H    4.887498   4.249914   2.562012   0.000000
    30  H    8.107832   4.949776   8.953781   8.471108   0.000000
    31  H    9.275266   6.465424  10.241795   9.753726   1.765858
    32  H    7.765074   5.118508   8.625877   8.165564   1.785017
    33  H   10.105590   6.661928  10.453632   9.393220   2.536702
    34  H    9.841911   6.792727  10.185176   9.130612   3.095320
    35  H    6.492910   2.996274   6.729752   5.932904   2.591484
    36  H   10.358286   6.950333   9.951446   8.269886   4.786271
    37  H    9.359323   6.087845   8.344123   6.282860   5.979773
    38  H    8.736959   7.455366   7.908113   6.467594   8.038661
    39  H    7.571682   7.048102   6.676577   5.573574   8.572279
    40  H    9.332780   8.680145   8.341307   7.041076   9.700623
    41  H    8.831473   8.182237   7.169579   5.473549  10.209413
    42  H    9.828632   8.521370   8.307649   6.363526   9.761908
    43  H    6.653375   4.883363   5.758584   4.238673   6.409305
    44  H    9.165802   7.713074   7.063482   4.685456  10.004356
    45  H    8.149245   6.059122   6.073514   3.521704   8.722425
    46  O    6.532304   2.913005   5.807863   4.561820   5.360435
    47  H    6.240427   2.894385   5.494802   4.503193   5.975895
    48  H    7.354713   3.578808   6.771745   5.503720   5.029598
    49  Cu   6.139925   3.056393   5.096149   3.396724   5.610467
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768227   0.000000
    33  H    2.494896   3.095298   0.000000
    34  H    2.491918   2.537926   1.760777   0.000000
    35  H    3.963876   2.728997   3.745827   3.847233   0.000000
    36  H    5.020953   4.693245   2.989709   2.846751   4.220575
    37  H    6.763041   5.904346   5.013879   4.933178   4.252609
    38  H    8.170752   6.731226   7.827043   6.503518   6.351478
    39  H    8.887867   7.264096   8.839250   7.602321   6.668718
    40  H    9.810120   8.328648   9.583714   8.218616   7.956168
    41  H   10.716736   9.153510  10.173203   9.135841   8.013057
    42  H   10.128894   8.733230   9.310060   8.248065   7.744531
    43  H    7.071588   5.468701   6.683712   5.808803   4.210477
    44  H   10.830448   9.408430   9.753152   9.157994   7.607329
    45  H    9.872912   8.549714   8.669116   8.506578   6.238978
    46  O    6.972976   5.963835   6.086766   6.624734   3.249371
    47  H    7.654686   6.651852   6.912195   7.503725   3.973781
    48  H    6.641433   5.852889   5.531338   6.286597   3.256706
    49  Cu   6.935149   5.589312   6.144849   6.134143   3.054325
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.561982   0.000000
    38  H    6.024372   5.362845   0.000000
    39  H    7.317084   6.348821   1.783877   0.000000
    40  H    7.747612   6.918083   1.767011   1.767989   0.000000
    41  H    8.071053   6.473118   3.094354   2.539205   2.489782
    42  H    6.928781   5.514532   2.533384   3.093935   2.492565
    43  H    5.220257   4.028058   2.676862   2.709644   4.000160
    44  H    7.371306   5.134297   4.755594   4.731245   5.010362
    45  H    6.634875   4.128592   5.971819   5.953161   6.768985
    46  O    5.687344   4.327990   7.692562   7.748200   9.078978
    47  H    6.657816   5.255120   8.426618   8.323852   9.727755
    48  H    5.270118   4.170350   8.094376   8.333770   9.576510
    49  Cu   5.111254   3.410842   5.735825   5.747247   7.058515
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760767   0.000000
    43  H    3.831409   3.799991   0.000000
    44  H    2.881031   2.918184   4.225845   0.000000
    45  H    4.953249   4.968713   4.253011   2.562285   0.000000
    46  O    8.197733   8.135973   5.132787   6.793219   4.574878
    47  H    8.716058   8.803233   5.805175   7.264272   4.944613
    48  H    8.805221   8.572007   5.651404   7.326336   5.111566
    49  Cu   6.195521   6.175404   3.157737   5.084909   3.317367
                   46         47         48         49
    46  O    0.000000
    47  H    0.977634   0.000000
    48  H    0.976640   1.626353   0.000000
    49  Cu   2.037870   2.708647   2.696698   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.084665    1.131717    1.724375
      2          6           0       -5.128474   -0.322522    1.202902
      3          6           0       -3.874611   -0.709296    0.464944
      4          6           0       -2.843262    0.058640   -0.048977
      5          7           0       -3.507035   -2.033445    0.180434
      6          6           0       -2.303675   -2.049286   -0.465051
      7          7           0       -1.869616   -0.786124   -0.621693
      8          6           0        0.775244    4.952784    1.804040
      9          6           0        2.066842    4.583324    1.042022
     10          6           0        1.919301    3.315343    0.245113
     11          6           0        0.816079    2.515289    0.001669
     12          7           0        2.975257    2.680193   -0.427833
     13          6           0        2.517450    1.545491   -1.035386
     14          7           0        1.200644    1.416031   -0.793930
     15          6           0        2.977400   -2.926909    3.012273
     16          6           0        3.099835   -3.624528    1.640565
     17          6           0        2.315251   -2.929325    0.560413
     18          6           0        1.545452   -1.776445    0.577447
     19          7           0        2.239632   -3.392213   -0.763400
     20          6           0        1.455705   -2.549385   -1.500307
     21          7           0        1.019129   -1.552584   -0.705381
     22          1           0       -6.011881    1.361682    2.258588
     23          1           0       -4.994765    1.852144    0.901697
     24          1           0       -4.251649    1.282710    2.421449
     25          1           0       -5.999011   -0.449376    0.543727
     26          1           0       -5.276600   -1.009287    2.048129
     27          1           0       -2.743627    1.130925   -0.034903
     28          1           0       -4.055861   -2.854253    0.415823
     29          1           0       -1.793147   -2.943308   -0.782552
     30          1           0       -0.061556    5.128514    1.116648
     31          1           0        0.930773    5.875050    2.372123
     32          1           0        0.491349    4.168363    2.516181
     33          1           0        2.347069    5.408856    0.371804
     34          1           0        2.894235    4.469383    1.756844
     35          1           0       -0.193736    2.656574    0.349945
     36          1           0        3.933199    3.014457   -0.458498
     37          1           0        3.131653    0.869731   -1.608031
     38          1           0        3.364876   -1.901180    2.977573
     39          1           0        1.937063   -2.900404    3.358513
     40          1           0        3.560762   -3.473559    3.759611
     41          1           0        2.756140   -4.665367    1.727077
     42          1           0        4.158841   -3.670896    1.347922
     43          1           0        1.344780   -1.117922    1.405534
     44          1           0        2.701537   -4.223121   -1.119285
     45          1           0        1.241519   -2.677937   -2.549689
     46          8           0       -1.099176    1.251162   -2.436344
     47          1           0       -1.976828    1.065803   -2.825108
     48          1           0       -0.682464    2.050427   -2.812311
     49         29           0       -0.134088   -0.002402   -1.151783
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1927657      0.1768121      0.1186829
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2226.2723562940 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13243 LenP2D=   52016.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.49D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999954    0.001106   -0.000764   -0.009547 Ang=   1.10 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.59078000     A.U. after   16 cycles
            NFock= 16  Conv=0.42D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13243 LenP2D=   52016.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000208271    0.000012298    0.000090287
      3        6          -0.000031314    0.000800501    0.000371358
      4        6           0.000022728   -0.000533135   -0.000212494
      5        7           0.000079401   -0.000733084   -0.000382457
      6        6           0.000181598    0.000029076    0.000025699
      7        7          -0.001046952    0.000333943    0.000372965
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000073833   -0.000105837   -0.000092594
     10        6          -0.000103381    0.000087955   -0.000068844
     11        6           0.000147538    0.000100555   -0.000220459
     12        7           0.000366247    0.000294024    0.000013241
     13        6           0.000244999   -0.000080376   -0.000009439
     14        7          -0.000791418    0.000051790    0.000283105
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000034894    0.000030747    0.000058210
     17        6          -0.000047253    0.000031012    0.000078156
     18        6           0.000108370   -0.000071417   -0.000176023
     19        7           0.000170035   -0.000039471   -0.000044298
     20        6           0.000239942    0.000215754    0.000187112
     21        7          -0.000452856    0.000168158   -0.000124979
     22        1          -0.000073469    0.000024059   -0.000132893
     23        1          -0.000154454   -0.000050101    0.000080157
     24        1           0.000113988   -0.000004836   -0.000142413
     25        1          -0.000050984   -0.000046616   -0.000124138
     26        1           0.000023963    0.000008254    0.000070229
     27        1           0.000160401    0.000206091    0.000172343
     28        1          -0.000002230    0.000042616    0.000039175
     29        1           0.000013559   -0.000000997    0.000061083
     30        1          -0.000090249    0.000070798   -0.000029233
     31        1          -0.000052373    0.000024573   -0.000011454
     32        1           0.000066258    0.000009421   -0.000032360
     33        1          -0.000020532   -0.000133008   -0.000026760
     34        1           0.000046416    0.000001036    0.000088421
     35        1           0.000130182   -0.000093795   -0.000096979
     36        1          -0.000084204    0.000001685   -0.000008902
     37        1          -0.000070629   -0.000053850   -0.000021588
     38        1          -0.000049367   -0.000037196    0.000018635
     39        1          -0.000034828   -0.000033075    0.000055769
     40        1          -0.000010870   -0.000035668   -0.000005814
     41        1           0.000003976   -0.000048574    0.000059075
     42        1           0.000061236   -0.000024699   -0.000059094
     43        1          -0.000031196    0.000052299   -0.000005248
     44        1          -0.000013654   -0.000007622    0.000033882
     45        1          -0.000026644    0.000029180    0.000008560
     46        8          -0.000135799   -0.000523975    0.000154103
     47        1           0.000586643    0.000308619    0.000241416
     48        1           0.000154563    0.000204789   -0.000031393
     49       29           0.000140096   -0.000468167   -0.000427877
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001046952 RMS     0.000210261

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000701598 RMS     0.000117004
 Search for a local minimum.
 Step number  24 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   20   21   22   23   24
 DE= -3.92D-05 DEPred=-3.93D-05 R= 9.96D-01
 TightC=F SS=  1.41D+00  RLast= 3.05D-01 DXNew= 4.0447D+00 9.1642D-01
 Trust test= 9.96D-01 RLast= 3.05D-01 DXMaxT set to 2.41D+00
 ITU=  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0
     Eigenvalues ---    0.00095   0.00133   0.00220   0.00232   0.00239
     Eigenvalues ---    0.00251   0.00642   0.00817   0.01310   0.01381
     Eigenvalues ---    0.01476   0.01592   0.01608   0.01757   0.01836
     Eigenvalues ---    0.01855   0.01861   0.01872   0.01955   0.02030
     Eigenvalues ---    0.02045   0.02148   0.02199   0.02256   0.02282
     Eigenvalues ---    0.02324   0.02811   0.03391   0.03749   0.03950
     Eigenvalues ---    0.04012   0.04072   0.04232   0.04339   0.04891
     Eigenvalues ---    0.05270   0.05301   0.05318   0.05331   0.05358
     Eigenvalues ---    0.05410   0.05577   0.05605   0.05625   0.06223
     Eigenvalues ---    0.07842   0.09334   0.09392   0.09450   0.09714
     Eigenvalues ---    0.10602   0.10921   0.12663   0.12941   0.13071
     Eigenvalues ---    0.13490   0.13805   0.13927   0.15409   0.15603
     Eigenvalues ---    0.15977   0.15997   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16002   0.16003   0.16008
     Eigenvalues ---    0.16020   0.16021   0.16031   0.16061   0.16110
     Eigenvalues ---    0.16128   0.16226   0.16488   0.22106   0.22498
     Eigenvalues ---    0.22570   0.22792   0.23091   0.23449   0.23511
     Eigenvalues ---    0.23623   0.24075   0.24533   0.24922   0.25464
     Eigenvalues ---    0.27258   0.27303   0.28091   0.30548   0.31903
     Eigenvalues ---    0.32126   0.32393   0.33692   0.33719   0.33767
     Eigenvalues ---    0.33870   0.33898   0.33949   0.34025   0.34036
     Eigenvalues ---    0.34079   0.34103   0.34167   0.34240   0.34277
     Eigenvalues ---    0.34405   0.34465   0.36140   0.36206   0.36331
     Eigenvalues ---    0.36345   0.36371   0.36443   0.39347   0.40178
     Eigenvalues ---    0.40758   0.42571   0.42838   0.43033   0.45420
     Eigenvalues ---    0.45429   0.45539   0.45572   0.45626   0.47013
     Eigenvalues ---    0.47642   0.49517   0.49732   0.49891   0.53532
     Eigenvalues ---    0.54509   0.54727   0.631151000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    24   23   22   21   20
 RFO step:  Lambda=-8.98270919D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    0.93555    0.36654   -0.22890   -0.24566    0.17247
 Iteration  1 RMS(Cart)=  0.01930634 RMS(Int)=  0.00019889
 Iteration  2 RMS(Cart)=  0.00038017 RMS(Int)=  0.00005540
 New curvilinear step failed, DQL= 3.21D-06 SP=-4.71D-03.
 ITry= 1 IFail=1 DXMaxC= 9.03D-02 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01828425 RMS(Int)=  0.00017959
 Iteration  2 RMS(Cart)=  0.00034022 RMS(Int)=  0.00005566
 New curvilinear step failed, DQL= 3.27D-06 SP=-4.26D-03.
 ITry= 2 IFail=1 DXMaxC= 8.54D-02 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01727590 RMS(Int)=  0.00016161
 Iteration  2 RMS(Cart)=  0.00030246 RMS(Int)=  0.00005589
 New curvilinear step failed, DQL= 3.33D-06 SP=-3.79D-03.
 ITry= 3 IFail=1 DXMaxC= 8.05D-02 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01628383 RMS(Int)=  0.00014500
 Iteration  2 RMS(Cart)=  0.00026689 RMS(Int)=  0.00005610
 New curvilinear step failed, DQL= 3.42D-06 SP=-3.34D-03.
 ITry= 4 IFail=1 DXMaxC= 7.56D-02 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01531124 RMS(Int)=  0.00012979
 Iteration  2 RMS(Cart)=  0.00023351 RMS(Int)=  0.00005628
 New curvilinear step failed, DQL= 3.52D-06 SP=-2.78D-03.
 ITry= 5 IFail=1 DXMaxC= 7.06D-02 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01436207 RMS(Int)=  0.00011601
 Iteration  2 RMS(Cart)=  0.00020239 RMS(Int)=  0.00005644
 New curvilinear step failed, DQL= 3.65D-06 SP=-2.61D-03.
 ITry= 6 IFail=1 DXMaxC= 6.57D-02 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01344130 RMS(Int)=  0.00010372
 Iteration  2 RMS(Cart)=  0.00017345 RMS(Int)=  0.00005656
 New curvilinear step failed, DQL= 3.83D-06 SP=-2.15D-03.
 ITry= 7 IFail=1 DXMaxC= 6.08D-02 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01255519 RMS(Int)=  0.00009297
 Iteration  2 RMS(Cart)=  0.00014653 RMS(Int)=  0.00005665
 New curvilinear step failed, DQL= 4.06D-06 SP=-1.78D-03.
 ITry= 8 IFail=1 DXMaxC= 5.59D-02 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01171160 RMS(Int)=  0.00008380
 Iteration  2 RMS(Cart)=  0.00012196 RMS(Int)=  0.00005671
 New curvilinear step failed, DQL= 4.38D-06 SP=-1.38D-03.
 ITry= 9 IFail=1 DXMaxC= 5.10D-02 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01092040 RMS(Int)=  0.00007626
 Iteration  2 RMS(Cart)=  0.00009973 RMS(Int)=  0.00005674
 New curvilinear step failed, DQL= 4.77D-06 SP=-1.06D-03.
 ITry=10 IFail=1 DXMaxC= 4.66D-02 DCOld= 1.00D+10 DXMaxT= 2.41D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00386222 RMS(Int)=  0.00775327 XScale=  5.00002730
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00386219 RMS(Int)=  0.00581518 XScale=  2.49999964
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00386216 RMS(Int)=  0.00387751 XScale=  1.66665757
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00386240 RMS(Int)=  0.00194091 XScale=  1.24997190
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00386476 RMS(Int)=  0.00008748 XScale=  0.99990842
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00013656 RMS(Int)=  0.00005406 XScale=  0.99987578
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000076 RMS(Int)=  0.00005405 XScale=  0.99990383
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000319 RMS(Int)=  0.00000473 XScale=  5.05029997
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20992  -0.00008   0.00000   0.00000   0.00002  -5.20991
    Y1       -5.52920   0.00003  -0.00001   0.00000   0.00005  -5.52915
    Z1        5.76084   0.00009   0.00000   0.00000   0.00000   5.76084
    X8       -3.00085  -0.00003   0.00000   0.00000  -0.00002  -3.00087
    Y8        7.49966   0.00003   0.00001   0.00000  -0.00004   7.49961
    Z8        5.36565  -0.00021   0.00000   0.00000   0.00000   5.36566
   X15       10.88575  -0.00010   0.00000   0.00000   0.00000  10.88575
   Y15        0.42122  -0.00005   0.00000   0.00000  -0.00001   0.42121
   Z15        4.21897   0.00020   0.00000   0.00000   0.00000   4.21897
    R1        2.92063  -0.00016  -0.00045  -0.00048  -0.00097   2.91966
    R2        2.06836  -0.00005  -0.00003  -0.00016  -0.00018   2.06818
    R3        2.07345   0.00002   0.00008   0.00007   0.00015   2.07360
    R4        2.07236  -0.00001   0.00007  -0.00005   0.00002   2.07237
    R5        2.84487  -0.00022  -0.00007   0.00000  -0.00002   2.84485
    R6        2.07736   0.00012   0.00005   0.00028   0.00033   2.07769
    R7        2.07698   0.00005   0.00011   0.00012   0.00023   2.07721
    R8        2.61679  -0.00023  -0.00011  -0.00035  -0.00036   2.61643
    R9        2.65197   0.00031  -0.00024   0.00053   0.00026   2.65223
   R10        2.66553  -0.00030   0.00010  -0.00002   0.00017   2.66569
   R11        2.03523   0.00008  -0.00008  -0.00001  -0.00009   2.03514
   R12        2.58069   0.00001   0.00016   0.00003   0.00013   2.58082
   R13        1.91818  -0.00003   0.00007  -0.00004   0.00003   1.91821
   R14        2.54133   0.00028  -0.00016   0.00003  -0.00013   2.54120
   R15        2.03593  -0.00002   0.00001  -0.00001   0.00000   2.03593
   R16        3.73539   0.00013  -0.00028   0.00186   0.00166   3.73705
   R17        2.91863   0.00009  -0.00004   0.00045   0.00037   2.91900
   R18        2.07321   0.00005   0.00005   0.00003   0.00008   2.07329
   R19        2.06792   0.00003  -0.00013   0.00003  -0.00010   2.06782
   R20        2.07273   0.00001   0.00011   0.00000   0.00011   2.07284
   R21        2.84378   0.00000  -0.00010  -0.00005  -0.00012   2.84366
   R22        2.07803  -0.00007   0.00015  -0.00033  -0.00019   2.07784
   R23        2.07744   0.00008  -0.00007   0.00012   0.00006   2.07749
   R24        2.61606   0.00001  -0.00031  -0.00017  -0.00038   2.61568
   R25        2.65324   0.00023   0.00003   0.00026   0.00022   2.65346
   R26        2.66527  -0.00044   0.00034  -0.00039   0.00005   2.66533
   R27        2.03616  -0.00007  -0.00002  -0.00008  -0.00009   2.03607
   R28        2.58157   0.00020  -0.00022   0.00013  -0.00016   2.58141
   R29        1.91817  -0.00003   0.00004  -0.00005   0.00000   1.91816
   R30        2.54169   0.00017  -0.00005   0.00008   0.00004   2.54174
   R31        2.03689  -0.00003   0.00001  -0.00004  -0.00003   2.03686
   R32        3.74219   0.00014  -0.00043   0.00131   0.00095   3.74314
   R33        2.91731  -0.00014   0.00022  -0.00030  -0.00008   2.91724
   R34        2.07307  -0.00001   0.00005  -0.00001   0.00004   2.07312
   R35        2.07258   0.00007  -0.00006   0.00012   0.00007   2.07265
   R36        2.06806  -0.00001  -0.00005  -0.00002  -0.00007   2.06799
   R37        2.84440  -0.00001  -0.00008  -0.00012  -0.00021   2.84419
   R38        2.07780   0.00004  -0.00006   0.00010   0.00004   2.07784
   R39        2.07808   0.00005  -0.00001   0.00010   0.00009   2.07817
   R40        2.61985   0.00005   0.00012  -0.00012   0.00000   2.61986
   R41        2.65402  -0.00011  -0.00019  -0.00017  -0.00035   2.65366
   R42        2.65422   0.00002  -0.00037   0.00016  -0.00021   2.65401
   R43        2.03499   0.00002  -0.00003   0.00005   0.00001   2.03500
   R44        2.58273   0.00003   0.00030  -0.00003   0.00027   2.58300
   R45        1.91825  -0.00003   0.00005  -0.00002   0.00003   1.91828
   R46        2.54666   0.00006  -0.00005   0.00005   0.00001   2.54666
   R47        2.03846  -0.00001  -0.00002   0.00002   0.00000   2.03846
   R48        3.74731  -0.00005  -0.00056  -0.00153  -0.00209   3.74522
   R49        1.84746  -0.00063   0.00055  -0.00063  -0.00009   1.84738
   R50        1.84558   0.00013   0.00005  -0.00007  -0.00003   1.84556
   R51        3.85102  -0.00070   0.00209  -0.00512  -0.00303   3.84798
    A1        1.91597   0.00002  -0.00021   0.00010  -0.00010   1.91587
    A2        1.94674   0.00015  -0.00020   0.00127   0.00107   1.94781
    A3        1.94503  -0.00020   0.00052  -0.00105  -0.00053   1.94450
    A4        1.87277  -0.00014   0.00040  -0.00092  -0.00052   1.87226
    A5        1.88002   0.00014  -0.00049   0.00044  -0.00005   1.87997
    A6        1.90070   0.00004  -0.00004   0.00014   0.00009   1.90080
    A7        1.96441  -0.00018   0.00022   0.00007   0.00043   1.96484
    A8        1.91065   0.00000   0.00030   0.00002   0.00027   1.91092
    A9        1.90952   0.00010  -0.00025  -0.00003  -0.00030   1.90922
   A10        1.91345   0.00004   0.00060  -0.00018   0.00038   1.91383
   A11        1.90571   0.00005  -0.00082   0.00005  -0.00081   1.90490
   A12        1.85699   0.00000  -0.00007   0.00007   0.00001   1.85700
   A13        2.29132   0.00001  -0.00047   0.00093   0.00062   2.29194
   A14        2.16512  -0.00020   0.00039  -0.00091  -0.00068   2.16444
   A15        1.82652   0.00019   0.00005   0.00004   0.00008   1.82660
   A16        1.90993   0.00002  -0.00002   0.00004  -0.00001   1.90992
   A17        2.23470   0.00009  -0.00014   0.00045   0.00032   2.23502
   A18        2.13853  -0.00011   0.00020  -0.00052  -0.00031   2.13822
   A19        1.91513  -0.00029   0.00002  -0.00016  -0.00011   1.91502
   A20        2.18261   0.00013   0.00022  -0.00003   0.00018   2.18279
   A21        2.18543   0.00017  -0.00024   0.00019  -0.00006   2.18537
   A22        1.90559   0.00005  -0.00006  -0.00002  -0.00002   1.90556
   A23        2.17302  -0.00005  -0.00008  -0.00009  -0.00019   2.17283
   A24        2.20454   0.00000   0.00015   0.00007   0.00019   2.20473
   A25        1.86758   0.00003   0.00001   0.00008   0.00006   1.86764
   A26        2.06859   0.00029  -0.00188   0.00115  -0.00046   2.06812
   A27        2.32820  -0.00033   0.00219  -0.00018   0.00176   2.32996
   A28        1.94662  -0.00001   0.00023  -0.00001   0.00023   1.94685
   A29        1.91653   0.00001   0.00034  -0.00031   0.00003   1.91656
   A30        1.94519  -0.00009  -0.00009  -0.00020  -0.00029   1.94490
   A31        1.87410  -0.00004  -0.00015   0.00015   0.00000   1.87410
   A32        1.90068   0.00008  -0.00045   0.00019  -0.00027   1.90041
   A33        1.87808   0.00005   0.00010   0.00021   0.00031   1.87839
   A34        1.96151   0.00025  -0.00075   0.00054  -0.00010   1.96141
   A35        1.91159  -0.00005   0.00027  -0.00023   0.00001   1.91160
   A36        1.91069  -0.00013   0.00047  -0.00046  -0.00002   1.91067
   A37        1.91217  -0.00011   0.00075  -0.00042   0.00030   1.91247
   A38        1.90794  -0.00005  -0.00050   0.00013  -0.00040   1.90754
   A39        1.85701   0.00008  -0.00022   0.00043   0.00023   1.85724
   A40        2.28923  -0.00015   0.00036   0.00022   0.00075   2.28998
   A41        2.16668   0.00013  -0.00059   0.00008  -0.00068   2.16601
   A42        1.82723   0.00001   0.00023  -0.00033  -0.00010   1.82712
   A43        1.90958   0.00014  -0.00012   0.00037   0.00024   1.90982
   A44        2.23223   0.00010  -0.00017   0.00050   0.00031   2.23254
   A45        2.14131  -0.00024   0.00035  -0.00086  -0.00052   2.14079
   A46        1.91438  -0.00020  -0.00017   0.00014  -0.00002   1.91436
   A47        2.18375   0.00006   0.00007  -0.00046  -0.00039   2.18336
   A48        2.18506   0.00014   0.00010   0.00032   0.00041   2.18547
   A49        1.90519   0.00001   0.00020  -0.00019   0.00009   1.90529
   A50        2.17251   0.00006  -0.00028   0.00050   0.00018   2.17268
   A51        2.20546  -0.00007   0.00009  -0.00031  -0.00026   2.20520
   A52        1.86836   0.00004  -0.00012   0.00001  -0.00021   1.86815
   A53        2.06737   0.00010  -0.00160   0.00010  -0.00139   2.06599
   A54        2.34114  -0.00015   0.00104  -0.00081  -0.00023   2.34091
   A55        1.94594   0.00003  -0.00013   0.00022   0.00009   1.94603
   A56        1.94621   0.00002   0.00006   0.00003   0.00009   1.94630
   A57        1.91641  -0.00002  -0.00020  -0.00008  -0.00027   1.91614
   A58        1.89909  -0.00004   0.00024  -0.00033  -0.00008   1.89900
   A59        1.87588   0.00002  -0.00007   0.00034   0.00027   1.87614
   A60        1.87771  -0.00002   0.00010  -0.00019  -0.00009   1.87762
   A61        1.96880  -0.00002  -0.00023   0.00029   0.00005   1.96885
   A62        1.91035  -0.00004   0.00028  -0.00030  -0.00001   1.91035
   A63        1.90910   0.00005  -0.00021   0.00032   0.00011   1.90921
   A64        1.90789   0.00003   0.00020  -0.00016   0.00004   1.90793
   A65        1.90761   0.00000   0.00000   0.00001   0.00001   1.90762
   A66        1.85673  -0.00001  -0.00003  -0.00020  -0.00023   1.85650
   A67        2.29789   0.00013  -0.00077   0.00021  -0.00056   2.29732
   A68        2.15586  -0.00012   0.00069  -0.00016   0.00054   2.15640
   A69        1.82943   0.00000   0.00008  -0.00005   0.00003   1.82946
   A70        1.90645   0.00013  -0.00007   0.00007   0.00000   1.90645
   A71        2.24138  -0.00003   0.00002  -0.00002   0.00000   2.24139
   A72        2.13535  -0.00010   0.00004  -0.00005   0.00000   2.13534
   A73        1.91331  -0.00008  -0.00007   0.00014   0.00008   1.91339
   A74        2.18432   0.00002   0.00011   0.00009   0.00021   2.18452
   A75        2.18554   0.00006  -0.00004  -0.00025  -0.00029   2.18525
   A76        1.90065   0.00018  -0.00015  -0.00005  -0.00021   1.90045
   A77        2.17113  -0.00006  -0.00016  -0.00005  -0.00020   2.17093
   A78        2.21137  -0.00012   0.00030   0.00012   0.00042   2.21179
   A79        1.87492  -0.00023   0.00021  -0.00010   0.00010   1.87503
   A80        2.15092   0.00001  -0.00028  -0.00072  -0.00101   2.14990
   A81        2.25730   0.00022   0.00006   0.00082   0.00089   2.25819
   A82        1.96614   0.00032  -0.00114   0.00179   0.00062   1.96676
   A83        2.16419  -0.00025  -0.00049  -0.00245  -0.00297   2.16122
   A84        2.14600  -0.00008   0.00134   0.00025   0.00155   2.14755
   A85        2.54510  -0.00015   0.00116  -0.00086   0.00052   2.54562
   A86        1.71155   0.00026  -0.00216   0.00171  -0.00052   1.71102
   A87        1.56793  -0.00019  -0.00017  -0.00220  -0.00243   1.56550
   A88        1.69843  -0.00012   0.00003   0.00049   0.00045   1.69888
   A89        1.56329   0.00010  -0.00149  -0.00111  -0.00253   1.56076
   A90        2.68642   0.00000   0.00600   0.00215   0.00817   2.69459
    D1       -3.13378  -0.00005   0.00020   0.00276   0.00296  -3.13082
    D2        1.01681   0.00003  -0.00093   0.00293   0.00199   1.01881
    D3       -1.01185  -0.00003  -0.00087   0.00286   0.00200  -1.00985
    D4        1.07601   0.00002  -0.00005   0.00305   0.00300   1.07901
    D5       -1.05658   0.00010  -0.00117   0.00321   0.00203  -1.05455
    D6       -3.08524   0.00004  -0.00112   0.00314   0.00204  -3.08321
    D7       -1.05243   0.00001  -0.00022   0.00271   0.00249  -1.04994
    D8        3.09816   0.00009  -0.00135   0.00288   0.00152   3.09968
    D9        1.06950   0.00003  -0.00129   0.00281   0.00153   1.07103
   D10       -0.25959   0.00010   0.02503   0.02177   0.04682  -0.21278
   D11        2.85539   0.00018   0.02301   0.02514   0.04818   2.90356
   D12        1.87142   0.00000   0.02599   0.02171   0.04772   1.91914
   D13       -1.29678   0.00008   0.02397   0.02508   0.04908  -1.24770
   D14       -2.38369   0.00006   0.02577   0.02172   0.04749  -2.33620
   D15        0.73129   0.00014   0.02375   0.02509   0.04885   0.78014
   D16        3.11089   0.00002  -0.00017  -0.00007  -0.00019   3.11070
   D17       -0.02236   0.00016  -0.00421   0.00435   0.00014  -0.02222
   D18       -0.00792  -0.00004   0.00156  -0.00294  -0.00134  -0.00926
   D19       -3.14116   0.00009  -0.00249   0.00148  -0.00101   3.14101
   D20       -3.11275   0.00003   0.00229  -0.00332  -0.00106  -3.11382
   D21        0.03327  -0.00006   0.00151  -0.00238  -0.00088   0.03239
   D22        0.00817   0.00009   0.00072  -0.00068   0.00000   0.00818
   D23       -3.12899   0.00000  -0.00007   0.00026   0.00019  -3.12880
   D24        0.00494  -0.00002  -0.00330   0.00555   0.00222   0.00716
   D25       -2.95680   0.00006  -0.00508   0.00062  -0.00449  -2.96129
   D26        3.13873  -0.00015   0.00048   0.00143   0.00192   3.14065
   D27        0.17699  -0.00007  -0.00130  -0.00349  -0.00479   0.17220
   D28       -0.00541  -0.00011  -0.00283   0.00423   0.00140  -0.00401
   D29        3.12664  -0.00006  -0.00123   0.00041  -0.00079   3.12585
   D30        3.13174  -0.00002  -0.00205   0.00328   0.00122   3.13296
   D31       -0.01940   0.00003  -0.00044  -0.00054  -0.00098  -0.02037
   D32        0.00033   0.00008   0.00371  -0.00591  -0.00219  -0.00187
   D33        2.92388   0.00009   0.00524   0.00027   0.00558   2.92946
   D34       -3.13151   0.00003   0.00207  -0.00200   0.00006  -3.13145
   D35       -0.20795   0.00004   0.00360   0.00418   0.00782  -0.20013
   D36        0.50427  -0.00014  -0.00500  -0.01058  -0.01552   0.48875
   D37        2.52792  -0.00006  -0.00767  -0.00744  -0.01506   2.51286
   D38       -1.04894  -0.00005  -0.00203  -0.00539  -0.00741  -1.05636
   D39       -2.39967  -0.00012  -0.00690  -0.01719  -0.02407  -2.42374
   D40       -0.37602  -0.00004  -0.00957  -0.01405  -0.02361  -0.39963
   D41        2.33030  -0.00002  -0.00393  -0.01200  -0.01596   2.31434
   D42       -1.07206  -0.00003  -0.00179  -0.00060  -0.00239  -1.07445
   D43        1.05760  -0.00004  -0.00114  -0.00093  -0.00207   1.05553
   D44        3.08748  -0.00004  -0.00098  -0.00081  -0.00180   3.08568
   D45        3.13579   0.00002  -0.00197  -0.00058  -0.00256   3.13323
   D46       -1.01774   0.00001  -0.00133  -0.00091  -0.00223  -1.01997
   D47        1.01214   0.00000  -0.00117  -0.00079  -0.00196   1.01018
   D48        1.05639   0.00000  -0.00227  -0.00051  -0.00278   1.05361
   D49       -3.09713  -0.00001  -0.00163  -0.00084  -0.00246  -3.09959
   D50       -1.06725  -0.00001  -0.00146  -0.00072  -0.00219  -1.06944
   D51        0.10721   0.00003   0.00176   0.02062   0.02239   0.12961
   D52       -3.02288   0.00006   0.00259   0.02368   0.02627  -2.99661
   D53       -2.02212   0.00001   0.00140   0.02085   0.02224  -1.99989
   D54        1.13097   0.00004   0.00222   0.02390   0.02612   1.15709
   D55        2.23242   0.00000   0.00151   0.02049   0.02202   2.25444
   D56       -0.89767   0.00003   0.00234   0.02355   0.02590  -0.87178
   D57       -3.12510   0.00000  -0.00050   0.00268   0.00218  -3.12292
   D58        0.00388  -0.00002   0.00232   0.00351   0.00583   0.00971
   D59        0.00665  -0.00003  -0.00121   0.00007  -0.00114   0.00551
   D60        3.13563  -0.00004   0.00161   0.00090   0.00251   3.13814
   D61        3.12461   0.00000  -0.00101  -0.00196  -0.00296   3.12165
   D62       -0.01782  -0.00004   0.00058  -0.00389  -0.00331  -0.02113
   D63       -0.00803   0.00002  -0.00037   0.00042   0.00005  -0.00798
   D64        3.13272  -0.00002   0.00122  -0.00151  -0.00030   3.13242
   D65       -0.00299   0.00002   0.00237  -0.00054   0.00184  -0.00115
   D66        3.03494  -0.00002  -0.00589  -0.00626  -0.01214   3.02281
   D67       -3.13275   0.00003  -0.00026  -0.00132  -0.00159  -3.13434
   D68       -0.09482  -0.00001  -0.00853  -0.00705  -0.01556  -0.11039
   D69        0.00650  -0.00001   0.00188  -0.00078   0.00111   0.00761
   D70       -3.12847  -0.00003   0.00074  -0.00095  -0.00019  -3.12867
   D71       -3.13425   0.00003   0.00029   0.00116   0.00146  -3.13279
   D72        0.01397   0.00001  -0.00084   0.00099   0.00015   0.01412
   D73       -0.00216  -0.00001  -0.00257   0.00079  -0.00178  -0.00394
   D74       -3.01664   0.00002   0.00773   0.00772   0.01547  -3.00117
   D75        3.13265   0.00002  -0.00142   0.00097  -0.00044   3.13221
   D76        0.11817   0.00005   0.00889   0.00790   0.01681   0.13498
   D77       -0.27147   0.00012  -0.00652  -0.00664  -0.01317  -0.28464
   D78       -2.29875  -0.00006  -0.00326  -0.01011  -0.01335  -2.31210
   D79        1.28317  -0.00006  -0.00909  -0.01215  -0.02125   1.26192
   D80        2.73183   0.00009  -0.01767  -0.01419  -0.03185   2.69998
   D81        0.70455  -0.00010  -0.01441  -0.01766  -0.03204   0.67252
   D82       -1.99672  -0.00010  -0.02023  -0.01971  -0.03993  -2.03665
   D83       -1.06915   0.00002  -0.00014   0.00217   0.00204  -1.06712
   D84        3.08578   0.00002  -0.00044   0.00239   0.00195   3.08773
   D85        1.05784   0.00003  -0.00045   0.00262   0.00217   1.06001
   D86        1.05748   0.00000   0.00012   0.00193   0.00205   1.05954
   D87       -1.07077   0.00001  -0.00018   0.00215   0.00197  -1.06880
   D88       -3.09871   0.00001  -0.00019   0.00237   0.00219  -3.09652
   D89        3.13699  -0.00002   0.00015   0.00167   0.00182   3.13881
   D90        1.00873  -0.00001  -0.00015   0.00189   0.00174   1.01047
   D91       -1.01920   0.00000  -0.00015   0.00211   0.00196  -1.01725
   D92        0.03209   0.00000   0.00052  -0.00570  -0.00519   0.02690
   D93       -3.11105   0.00001  -0.00098  -0.00390  -0.00489  -3.11594
   D94        2.16173  -0.00005   0.00087  -0.00600  -0.00513   2.15660
   D95       -0.98141  -0.00004  -0.00063  -0.00419  -0.00483  -0.98624
   D96       -2.09575  -0.00005   0.00095  -0.00632  -0.00537  -2.10112
   D97        1.04429  -0.00004  -0.00056  -0.00451  -0.00507   1.03922
   D98        3.14096   0.00007   0.00019   0.00008   0.00026   3.14122
   D99       -0.00135   0.00001  -0.00128   0.00090  -0.00037  -0.00172
   D100       0.00070   0.00006   0.00149  -0.00148   0.00001   0.00071
   D101       3.14158   0.00000   0.00002  -0.00066  -0.00063   3.14095
   D102       3.14137  -0.00002  -0.00031   0.00157   0.00127  -3.14054
   D103      -0.00605  -0.00001   0.00027  -0.00014   0.00013  -0.00592
   D104      -0.00142  -0.00001  -0.00147   0.00297   0.00150   0.00008
   D105       3.13434  -0.00001  -0.00090   0.00126   0.00036   3.13470
   D106       0.00025  -0.00009  -0.00099  -0.00052  -0.00151  -0.00126
   D107      -3.13217  -0.00010   0.00127  -0.00062   0.00067  -3.13150
   D108      -3.14068  -0.00003   0.00037  -0.00128  -0.00092   3.14159
   D109       0.01009  -0.00004   0.00263  -0.00138   0.00127   0.01135
   D110       0.00163  -0.00004   0.00091  -0.00341  -0.00251  -0.00088
   D111       3.13576   0.00001   0.00033  -0.00122  -0.00090   3.13486
   D112      -3.13412  -0.00005   0.00033  -0.00170  -0.00137  -3.13549
   D113       0.00001   0.00000  -0.00025   0.00049   0.00024   0.00025
   D114      -0.00115   0.00008   0.00005   0.00240   0.00244   0.00130
   D115       3.13053   0.00009  -0.00243   0.00249   0.00006   3.13059
   D116      -3.13506   0.00002   0.00065   0.00014   0.00079  -3.13427
   D117      -0.00338   0.00003  -0.00183   0.00023  -0.00159  -0.00497
   D118      -1.50311   0.00012  -0.00058   0.00630   0.00563  -1.49748
   D119       1.10416   0.00003  -0.00031   0.00641   0.00618   1.11033
   D120       2.92246   0.00002   0.00025   0.00623   0.00647   2.92893
   D121       1.64979   0.00011   0.00223   0.00619   0.00834   1.65813
   D122      -2.02612   0.00002   0.00250   0.00631   0.00888  -2.01724
   D123      -0.20782   0.00001   0.00306   0.00612   0.00917  -0.19864
   D124      -0.42546  -0.00014   0.00778  -0.00226   0.00564  -0.41982
   D125      -2.97065   0.00000   0.00660  -0.00145   0.00502  -2.96563
   D126       1.46396   0.00006   0.00610  -0.00148   0.00463   1.46859
   D127       2.85099  -0.00007   0.01150   0.00164   0.01326   2.86425
   D128       0.30580   0.00008   0.01032   0.00245   0.01264   0.31844
   D129      -1.54278   0.00013   0.00982   0.00242   0.01225  -1.53052
         Item               Value     Threshold  Converged?
 Maximum Force            0.000702     0.000450     NO 
 RMS     Force            0.000117     0.000300     YES
 Maximum Displacement     0.090339     0.001800     NO 
 RMS     Displacement     0.019310     0.001200     NO 
 Predicted change in Energy=-3.205565D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756964   -2.925901    3.048503
      2          6           0       -1.852030   -3.941924    2.316476
      3          6           0       -0.941740   -3.286601    1.312362
      4          6           0       -0.931545   -2.005589    0.787097
      5          7           0        0.157468   -3.923703    0.715992
      6          6           0        0.797666   -3.052922   -0.118903
      7          7           0        0.158535   -1.869956   -0.097885
      8          6           0       -1.587995    3.968625    2.839382
      9          6           0       -0.663572    4.666265    1.817259
     10          6           0       -0.050581    3.696267    0.843727
     11          6           0       -0.278867    2.347150    0.634757
     12          7           0        0.952318    4.034719   -0.078924
     13          6           0        1.309628    2.928654   -0.796541
     14          7           0        0.573524    1.879973   -0.387246
     15          6           0        5.760490    0.222896    2.232582
     16          6           0        6.002656   -0.161608    0.757241
     17          6           0        4.727784   -0.261193   -0.036519
     18          6           0        3.404509   -0.044065    0.315357
     19          7           0        4.683926   -0.625153   -1.392083
     20          6           0        3.387825   -0.623777   -1.826179
     21          7           0        2.585127   -0.273088   -0.802061
     22          1           0       -3.389655   -3.448296    3.772789
     23          1           0       -3.423496   -2.402870    2.351195
     24          1           0       -2.163995   -2.184285    3.597176
     25          1           0       -2.476897   -4.693928    1.813631
     26          1           0       -1.243983   -4.485990    3.053044
     27          1           0       -1.615049   -1.198817    0.991444
     28          1           0        0.431491   -4.887520    0.878299
     29          1           0        1.681302   -3.290826   -0.687510
     30          1           0       -2.432277    3.471643    2.345508
     31          1           0       -2.003076    4.709123    3.529845
     32          1           0       -1.040059    3.228881    3.435814
     33          1           0       -1.233157    5.429480    1.267641
     34          1           0        0.136079    5.199715    2.350725
     35          1           0       -0.976885    1.706516    1.147822
     36          1           0        1.349962    4.961401   -0.194948
     37          1           0        2.068055    2.916785   -1.562330
     38          1           0        5.278299    1.204557    2.318285
     39          1           0        5.139944   -0.521820    2.745695
     40          1           0        6.716287    0.278454    2.762616
     41          1           0        6.535336   -1.122442    0.711892
     42          1           0        6.664529    0.582060    0.290046
     43          1           0        3.006024    0.251455    1.271151
     44          1           0        5.492363   -0.848708   -1.963837
     45          1           0        3.082228   -0.862681   -2.832728
     46          8           0       -1.233489    0.080241   -1.605686
     47          1           0       -1.777782   -0.691129   -1.859486
     48          1           0       -1.618353    0.927086   -1.903229
     49         29           0        0.614648   -0.064379   -0.763164
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.545015   0.000000
     3  C    2.537584   1.505431   0.000000
     4  C    3.048457   2.633569   1.384557   0.000000
     5  N    3.863953   2.569039   1.403500   2.206846   0.000000
     6  C    4.762771   3.707059   2.264654   2.215381   1.365710
     7  N    4.417569   3.763583   2.281728   1.410625   2.209134
     8  C    6.996050   7.932208   7.442294   6.350907   8.357288
     9  C    7.971151   8.704169   7.973730   6.756232   8.699106
    10  C    7.485898   7.984746   7.055085   5.769789   7.623880
    11  C    6.306521   6.697423   5.712941   4.404036   6.286540
    12  N    8.484681   8.788011   7.689269   6.386255   8.037423
    13  C    8.099219   8.178740   6.938697   5.646018   7.111261
    14  N    6.781811   6.862063   5.646076   4.329192   5.922237
    15  C    9.117438   8.677743   7.621237   7.199924   7.133596
    16  C    9.466897   8.855400   7.635337   7.175256   6.951352
    17  C    8.522880   7.897995   6.566283   5.979069   5.904917
    18  C    7.330676   6.843170   5.513432   4.782413   5.074976
    19  N    8.965438   8.214201   6.785678   6.179639   5.984416
    20  C    8.174395   7.458403   5.973793   5.234078   5.271371
    21  N    7.099451   6.547823   5.098120   4.230126   4.639505
    22  H    1.094433   2.174582   3.474498   4.127719   4.706602
    23  H    1.097300   2.199863   2.831832   2.968848   4.220204
    24  H    1.096653   2.197000   2.815917   3.073664   4.088519
    25  H    2.174687   1.099464   2.142090   3.266352   2.956000
    26  H    2.173248   1.099210   2.135383   3.374096   2.782453
    27  H    2.918610   3.055569   2.217019   1.076947   3.262314
    28  H    4.327121   2.859541   2.153396   3.189312   1.015074
    29  H    5.812845   4.683193   3.298462   3.263935   2.166200
    30  H    6.444237   7.436296   6.997353   5.889050   8.003327
    31  H    7.687239   8.737030   8.365122   7.331998   9.333349
    32  H    6.401493   7.302921   6.853482   5.867465   7.745383
    33  H    8.677895   9.450199   8.721066   7.456684   9.472074
    34  H    8.653453   9.355390   8.617276   7.449910   9.268742
    35  H    5.314185   5.834081   4.995951   3.729866   5.759566
    36  H    9.465535   9.789239   8.692147   7.396528   9.010934
    37  H    8.870038   8.800800   7.470255   6.224722   7.458778
    38  H    9.064179   8.793626   7.737652   7.156237   7.422217
    39  H    8.260294   7.795450   6.832667   6.549859   6.365342
    40  H   10.004605   9.561731   8.570778   8.222461   8.053875
    41  H    9.749823   8.992890   7.807100   7.519302   6.965938
    42  H   10.424941   9.854168   8.594590   8.040107   7.926233
    43  H    6.816642   6.502140   5.301356   4.564319   5.084725
    44  H    9.873686   9.045948   7.620661   7.083262   6.715518
    45  H    8.540605   7.768072   6.264940   5.524468   5.524265
    46  O    5.746246   5.651881   4.464946   3.188615   4.832858
    47  H    5.481000   5.292620   4.182829   3.073812   4.563750
    48  H    6.376645   6.447307   5.343499   4.038581   5.791719
    49  Cu   5.838227   5.532092   4.136770   2.926144   4.158281
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344745   0.000000
     8  C    7.984043   6.765126   0.000000
     9  C    8.091340   6.860453   1.544667   0.000000
    10  C    6.870061   5.649177   2.533862   1.504798   0.000000
    11  C    5.557671   4.302566   3.033705   2.631464   1.384160
    12  N    7.089441   5.957822   3.869634   2.570109   1.404152
    13  C    6.041568   4.983954   4.764209   3.707392   2.264923
    14  N    4.945270   3.783902   4.409735   3.762137   2.281168
    15  C    6.394536   6.418178   8.270364   7.822059   6.910990
    16  C    6.018243   6.148451   8.888876   8.298831   7.178604
    17  C    4.821448   4.844576   8.127191   7.535453   6.266506
    18  C    4.004676   3.747131   6.884582   6.402515   5.119268
    19  N    4.755845   4.868639   8.851275   8.178918   6.788893
    20  C    3.940109   3.868886   8.222919   7.594274   6.133011
    21  N    3.374788   2.989013   6.976187   6.466227   5.040968
    22  H    5.730205   5.482967   7.689470   8.780759   8.412705
    23  H    4.933778   4.371834   6.648559   7.607558   7.130813
    24  H    4.830654   4.375663   6.226101   7.235290   6.828536
    25  H    4.141299   4.309781   8.768246   9.534221   8.787668
    26  H    4.035253   4.328862   8.464308   9.253529   8.558891
    27  H    3.239100   2.186930   5.487993   5.998872   5.141131
    28  H    2.119964   3.183258   9.292764   9.662071   8.597383
    29  H    1.077370   2.164567   8.707864   8.665310   7.359591
    30  H    7.686078   6.419903   1.097140   2.198747   2.824585
    31  H    9.022575   7.817754   1.094244   2.174640   3.471792
    32  H    7.448106   6.318369   1.096898   2.197165   2.813615
    33  H    8.831641   7.555345   2.174944   1.099547   2.140611
    34  H    8.639605   7.481741   2.174121   1.099362   2.136876
    35  H    5.235062   3.953747   2.889977   3.050643   2.215766
    36  H    8.033691   6.935154   4.338704   2.861888   2.154282
    37  H    6.271744   5.357589   5.817915   4.684451   3.299291
    38  H    6.643951   6.442243   7.420081   6.894946   6.064644
    39  H    5.785134   5.892186   8.089378   7.839581   6.953510
    40  H    7.377757   7.470090   9.087593   8.637645   7.820108
    41  H    6.110469   6.471330   9.820065   9.303507   8.161595
    42  H    6.913784   6.963536   9.277504   8.527261   7.422773
    43  H    4.210464   3.805633   6.114058   5.766690   4.625177
    44  H    5.504772   5.742338   9.818812   9.088847   7.698275
    45  H    4.169080   4.128190   8.793483   8.137730   6.641900
    46  O    4.019058   2.830983   5.916404   5.750911   4.524881
    47  H    3.903924   2.870922   6.620324   6.592540   5.435055
    48  H    4.986123   3.773598   5.634202   5.360512   4.203812
    49  Cu   3.062672   1.977561   5.839101   5.538179   4.143319
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207498   0.000000
    13  C    2.215869   1.366025   0.000000
    14  N    1.410431   2.209407   1.345029   0.000000
    15  C    6.598435   6.556796   6.025520   6.042683   0.000000
    16  C    6.765087   6.619233   5.829963   5.912138   1.543736
    17  C    5.685123   5.719336   4.736724   4.686734   2.539615
    18  C    4.403088   4.775476   3.802881   3.494287   3.049208
    19  N    6.129598   6.112584   4.936608   4.917392   3.875096
    20  C    5.322335   5.539511   4.242503   4.032317   4.777022
    21  N    4.139149   4.663282   3.446460   2.975616   4.420180
    22  H    7.287760   9.470161   9.144809   7.836015   9.978730
    23  H    5.949583   8.154495   7.793321   6.466682   9.552713
    24  H    5.732673   7.867728   7.583730   6.315682   8.393695
    25  H    7.469797   9.567161   8.902501   7.573976   9.602355
    26  H    7.312412   9.339992   8.735971   7.460859   8.479942
    27  H    3.806112   5.926800   5.365318   4.021143   7.613164
    28  H    7.273539   8.988542   8.041691   6.886272   7.506575
    29  H    6.113709   7.386841   6.231530   5.296650   6.124782
    30  H    2.971250   4.201239   4.916214   4.363050   8.814111
    31  H    4.115015   4.713002   5.732512   5.475999   9.059916
    32  H    3.033608   4.119748   4.850154   4.363369   7.532011
    33  H    3.288156   2.921454   4.120768   4.312974   8.772157
    34  H    3.354676   2.815431   4.054653   4.325336   7.511105
    35  H    1.077440   3.263014   3.240726   2.188673   6.983556
    36  H    3.189954   1.015048   2.120283   3.183557   6.913689
    37  H    3.264922   2.166827   1.077861   2.165507   5.940748
    38  H    5.917929   5.698293   5.331511   5.469094   1.097047
    39  H    6.484641   6.802701   6.254961   6.036234   1.096797
    40  H    7.598649   7.443603   6.994507   7.086609   1.094336
    41  H    7.647050   7.641452   6.781945   6.765042   2.173204
    42  H    7.172525   6.684785   5.946608   6.264474   2.172494
    43  H    3.948094   4.511485   3.784245   3.364433   2.917576
    44  H    7.090366   6.929124   5.755547   5.841772   4.339373
    45  H    5.798572   6.008701   4.654288   4.449284   5.831718
    46  O    3.327126   4.769345   3.903283   2.826470   7.979248
    47  H    4.207034   5.740861   4.874913   3.782420   8.625892
    48  H    3.201902   4.426490   3.715387   2.830286   8.488117
    49  Cu   2.927119   4.169510   3.072842   1.980785   5.961268
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505082   0.000000
    18  C    2.638077   1.386369   0.000000
    19  N    2.563887   1.404259   2.211317   0.000000
    20  C    3.704726   2.264915   2.218676   1.366864   0.000000
    21  N    3.758105   2.275340   1.404443   2.208400   1.347637
    22  H   10.397661   9.516369   8.348849   9.991433   9.233666
    23  H    9.819180   8.759642   7.505348   9.105091   8.185947
    24  H    8.879789   8.024877   6.808753   8.614965   7.916482
    25  H    9.672679   8.659078   7.645717   8.837925   8.013072
    26  H    8.745558   7.940801   6.988140   8.354958   7.757394
    27  H    7.691559   6.493641   5.194854   6.759243   5.770478
    28  H    7.306626   6.379493   5.710936   6.434719   5.850950
    29  H    5.527514   4.345517   3.810071   4.076516   3.364809
    30  H    9.320472   8.418705   7.109837   9.021843   8.249184
    31  H    9.772569   9.095464   7.884650   9.868934   9.283783
    32  H    8.262567   7.583253   6.340632   8.421767   7.882747
    33  H    9.158480   8.343705   7.237021   8.873814   8.219922
    34  H    8.105535   7.523577   6.505581   8.283755   7.869780
    35  H    7.235774   6.149617   4.791048   6.628165   5.772837
    36  H    6.985660   6.221758   5.434728   6.614985   6.165064
    37  H    5.507994   4.416085   3.752126   4.406483   3.787742
    38  H    2.197262   2.827825   3.013614   4.179467   4.908490
    39  H    2.197266   2.824628   3.024323   4.164113   4.897178
    40  H    2.173581   3.475704   4.130493   4.712591   5.740184
    41  H    1.099548   2.137548   3.334999   2.846353   4.073978
    42  H    1.099721   2.137452   3.319699   2.865259   4.082798
    43  H    3.068310   2.221996   1.076877   3.267508   3.241182
    44  H    2.852502   2.155065   3.193949   1.015111   2.120995
    45  H    4.680628   3.299762   3.268706   2.167329   1.078706
    46  O    7.616017   6.173787   5.021642   5.963137   4.679830
    47  H    8.225744   6.769818   5.657276   6.478926   5.166154
    48  H    8.145129   6.720868   5.576235   6.510716   5.241463
    49  Cu   5.599260   4.181463   2.991144   4.155601   3.022157
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.167571   0.000000
    23  H    7.112141   1.764934   0.000000
    24  H    6.749824   1.769408   1.785103   0.000000
    25  H    7.211779   2.494599   2.536527   3.094713   0.000000
    26  H    6.875497   2.489728   3.095522   2.537783   1.760528
    27  H    4.659948   3.993152   2.563035   2.839424   3.692502
    28  H    5.362344   5.005057   4.817036   4.629937   3.061216
    29  H    3.152264   6.755270   6.006760   5.862532   5.051240
    30  H    7.007464   7.130165   5.957554   5.798980   8.182996
    31  H    8.039866   8.277990   7.347602   6.895615   9.570124
    32  H    6.585237   7.086525   6.210780   5.530971   8.213822
    33  H    7.168141   9.473181   8.204717   8.016397  10.214127
    34  H    6.774177   9.446754   8.394634   7.833738  10.246965
    35  H    4.517611   6.267695   4.931639   4.748358   6.607498
    36  H    5.412402  10.436949   9.137901   8.819804  10.578498
    37  H    3.319739   9.938025   8.589036   8.399504   9.485603
    38  H    4.378717   9.944750   9.419971   8.276929   9.756529
    39  H    4.378987   9.075971   8.776474   7.538988   8.734501
    40  H    5.484305  10.818465  10.496379   9.253162  10.494751
    41  H    4.314812  10.643502  10.173748   9.226632   9.756520
    42  H    4.308769  11.378044  10.720372   9.825101  10.664100
    43  H    2.179566   7.800709   7.039224   6.170278   7.403616
    44  H    3.183250  10.888387  10.026338   9.556592   9.621023
    45  H    2.172174   9.602268   8.459887   8.403165   8.195791
    46  O    3.918225   6.784366   5.159348   5.750104   6.002540
    47  H    4.508645   6.474768   4.834073   5.670435   5.477495
    48  H    4.508019   7.382321   5.696251   6.342934   6.793228
    49  Cu   1.981883   6.932548   5.610204   5.588152   6.134351
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.897870   0.000000
    28  H    2.774519   4.219912   0.000000
    29  H    4.896678   4.249861   2.561877   0.000000
    30  H    8.076916   4.930979   8.957091   8.476540   0.000000
    31  H    9.238705   6.441879  10.249555   9.765240   1.765850
    32  H    7.727052   5.090193   8.636105   8.180109   1.784929
    33  H   10.074935   6.645032  10.457683   9.400023   2.536299
    34  H    9.808706   6.771655  10.198413   9.149201   3.095596
    35  H    6.484469   2.978703   6.748146   5.950448   2.582303
    36  H   10.321395   6.938812   9.949708   8.273552   4.793603
    37  H    9.331257   6.084833   8.339196   6.280870   5.985988
    38  H    8.686907   7.419903   7.916976   6.494741   8.037002
    39  H    7.520880   7.011822   6.687005   5.605042   8.570090
    40  H    9.281712   8.644683   8.350844   7.070658   9.698797
    41  H    8.792739   8.155535   7.173593   5.497441  10.207468
    42  H    9.791009   8.497934   8.313429   6.386502   9.763529
    43  H    6.609168   4.851375   5.761217   4.258991   6.410848
    44  H    9.152993   7.705294   7.071221   4.702886  10.001790
    45  H    8.153944   6.066440   6.082554   3.529936   8.718387
    46  O    6.523369   2.920045   5.798361   4.550072   5.343280
    47  H    6.230478   2.900350   5.475952   4.482992   5.953067
    48  H    7.348890   3.591463   6.763756   5.491492   5.018865
    49  Cu   6.129323   3.055675   5.098101   3.399035   5.608124
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768434   0.000000
    33  H    2.495848   3.095303   0.000000
    34  H    2.491383   2.538683   1.760872   0.000000
    35  H    3.967713   2.748907   3.733697   3.858510   0.000000
    36  H    5.018026   4.679344   3.005123   2.830327   4.220370
    37  H    6.761422   5.893998   5.021988   4.925068   4.252215
    38  H    8.171186   6.728180   7.832809   6.511894   6.383515
    39  H    8.888217   7.261988   8.844153   7.611218   6.703303
    40  H    9.810544   8.325811   9.589666   8.227248   7.989482
    41  H   10.716925   9.150976  10.177722   9.143628   8.039061
    42  H   10.131945   8.732823   9.318080   8.257711   7.771189
    43  H    7.075562   5.470066   6.691981   5.821283   4.242167
    44  H   10.828279   9.405078   9.751446   9.159074   7.619892
    45  H    9.868519   8.545686   8.661805   8.502978   6.238747
    46  O    6.956472   5.947106   6.072097   6.613465   3.208181
    47  H    7.632717   6.629548   6.894736   7.489378   3.928618
    48  H    6.630996   5.842778   5.520357   6.279292   3.213706
    49  Cu   6.933162   5.587042   6.141746   6.134820   3.053018
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562391   0.000000
    38  H    5.988494   5.319452   0.000000
    39  H    7.285401   6.310277   1.783872   0.000000
    40  H    7.711980   6.875465   1.767175   1.767932   0.000000
    41  H    8.045099   6.437705   3.094440   2.538547   2.490124
    42  H    6.903512   5.478122   2.534342   3.094046   2.491677
    43  H    5.203420   4.001548   2.677335   2.706631   3.998906
    44  H    7.351586   5.105490   4.753765   4.733999   5.010772
    45  H    6.624090   4.114222   5.969015   5.955602   6.768785
    46  O    5.700011   4.352936   7.685377   7.740649   9.073053
    47  H    6.671174   5.281648   8.416393   8.312117   9.718700
    48  H    5.291957   4.202941   8.090857   8.329850   9.573769
    49  Cu   5.110971   3.411509   5.731943   5.744532   7.055399
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760673   0.000000
    43  H    3.828368   3.802173   0.000000
    44  H    2.884831   2.915657   4.225800   0.000000
    45  H    4.955377   4.967079   4.253109   2.562014   0.000000
    46  O    8.195869   8.137832   5.126303   6.799140   4.584774
    47  H    8.712402   8.804210   5.794321   7.272601   4.959469
    48  H    8.804661   8.575291   5.649604   7.329351   5.114949
    49  Cu   6.192724   6.174803   3.155451   5.084180   3.318031
                   46         47         48         49
    46  O    0.000000
    47  H    0.977589   0.000000
    48  H    0.976626   1.626638   0.000000
    49  Cu   2.036264   2.705265   2.696116   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.089465    1.140057    1.710323
      2          6           0       -5.116989   -0.325809    1.222932
      3          6           0       -3.868825   -0.709307    0.473706
      4          6           0       -2.834084    0.058862   -0.032480
      5          7           0       -3.513047   -2.031568    0.165710
      6          6           0       -2.312860   -2.046063   -0.485831
      7          7           0       -1.868906   -0.784063   -0.622203
      8          6           0        0.775156    4.953630    1.797456
      9          6           0        2.066693    4.585575    1.034263
     10          6           0        1.921154    3.315145    0.241013
     11          6           0        0.815667    2.523542   -0.018143
     12          7           0        2.984096    2.665216   -0.406590
     13          6           0        2.527571    1.530398   -1.014699
     14          7           0        1.204870    1.415582   -0.799336
     15          6           0        2.965116   -2.928045    3.014908
     16          6           0        3.089106   -3.627412    1.644275
     17          6           0        2.309524   -2.931104    0.561372
     18          6           0        1.538902   -1.778754    0.577140
     19          7           0        2.240265   -3.391435   -0.763483
     20          6           0        1.460649   -2.546625   -1.502950
     21          7           0        1.018311   -1.552760   -0.707528
     22          1           0       -6.010518    1.365909    2.256617
     23          1           0       -5.027747    1.843839    0.870711
     24          1           0       -4.246587    1.320802    2.388213
     25          1           0       -5.996156   -0.482656    0.581616
     26          1           0       -5.239213   -0.995192    2.086210
     27          1           0       -2.726106    1.129955   -0.002194
     28          1           0       -4.067177   -2.851917    0.390078
     29          1           0       -1.810654   -2.938806   -0.819785
     30          1           0       -0.062786    5.127722    1.110971
     31          1           0        0.929891    5.876354    2.364912
     32          1           0        0.493185    4.168846    2.510050
     33          1           0        2.343807    5.410141    0.361729
     34          1           0        2.895397    4.475142    1.748162
     35          1           0       -0.199841    2.677490    0.307311
     36          1           0        3.945394    2.990824   -0.420953
     37          1           0        3.146226    0.844726   -1.570491
     38          1           0        3.353821   -1.902773    2.979754
     39          1           0        1.924211   -2.899902    3.359422
     40          1           0        3.546446   -3.474783    3.763709
     41          1           0        2.742173   -4.667185    1.730967
     42          1           0        4.148766   -3.677393    1.354432
     43          1           0        1.333600   -1.122255    1.405708
     44          1           0        2.704025   -4.221498   -1.118973
     45          1           0        1.252491   -2.672894   -2.553822
     46          8           0       -1.101781    1.259159   -2.425320
     47          1           0       -1.983774    1.076721   -2.805431
     48          1           0       -0.683847    2.054542   -2.808067
     49         29           0       -0.132199   -0.002082   -1.154276
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1928676      0.1769847      0.1187320
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2226.7467977102 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13240 LenP2D=   52029.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.49D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000027    0.000383    0.000482 Ang=   0.07 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.59081508     A.U. after   16 cycles
            NFock= 16  Conv=0.48D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13240 LenP2D=   52029.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000167099   -0.000032490   -0.000057058
      3        6          -0.000175257    0.000513197    0.000280854
      4        6           0.000156793   -0.000376840   -0.000150781
      5        7           0.000098371   -0.000715125   -0.000422672
      6        6           0.000331638    0.000112580    0.000375515
      7        7          -0.001156423    0.000295708    0.000075268
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000112967   -0.000177116    0.000007603
     10        6           0.000185898    0.000204217   -0.000006699
     11        6          -0.000142602    0.000016695   -0.000420445
     12        7           0.000285805    0.000278915    0.000057680
     13        6           0.000088049   -0.000071072   -0.000236505
     14        7          -0.000434174   -0.000007305    0.000576842
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000056749    0.000019872    0.000002566
     17        6          -0.000120123   -0.000018732    0.000210219
     18        6           0.000123716   -0.000163645   -0.000124483
     19        7           0.000139964    0.000136758   -0.000258983
     20        6           0.000329737   -0.000095434    0.000358942
     21        7          -0.000348841    0.000456170   -0.000303553
     22        1          -0.000041168    0.000007328   -0.000038842
     23        1          -0.000025208   -0.000080975    0.000008329
     24        1           0.000072903    0.000018918   -0.000026104
     25        1           0.000017829    0.000039175   -0.000131653
     26        1           0.000000695   -0.000017080    0.000071987
     27        1           0.000118300    0.000190312    0.000236647
     28        1          -0.000025464    0.000046419    0.000015678
     29        1           0.000015890   -0.000011351    0.000019915
     30        1          -0.000088612    0.000107613   -0.000024044
     31        1          -0.000097246    0.000048662   -0.000008770
     32        1           0.000047786    0.000046486   -0.000062751
     33        1          -0.000040234   -0.000078346   -0.000040415
     34        1          -0.000001081   -0.000005487    0.000076680
     35        1           0.000179743   -0.000099845   -0.000001454
     36        1          -0.000050735   -0.000014927   -0.000026575
     37        1          -0.000076699   -0.000039656   -0.000012909
     38        1          -0.000021762   -0.000042069    0.000018257
     39        1          -0.000025851   -0.000021675    0.000036861
     40        1          -0.000003738   -0.000020385    0.000027146
     41        1          -0.000000130   -0.000042641    0.000068340
     42        1           0.000036932   -0.000030282   -0.000038589
     43        1          -0.000026691    0.000033786    0.000002426
     44        1          -0.000006493    0.000019896    0.000049349
     45        1          -0.000056033    0.000016616    0.000023480
     46        8          -0.000171278   -0.000608106    0.000071045
     47        1           0.000519912    0.000328930    0.000205152
     48        1           0.000159826    0.000232790   -0.000036596
     49       29          -0.000097069   -0.000429381   -0.000357442
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001156423 RMS     0.000209736

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000602276 RMS     0.000113982
 Search for a local minimum.
 Step number  25 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   21   22   23   24   25
 DE= -3.51D-05 DEPred=-3.21D-05 R= 1.09D+00
 TightC=F SS=  1.41D+00  RLast= 1.62D-01 DXNew= 4.0447D+00 4.8569D-01
 Trust test= 1.09D+00 RLast= 1.62D-01 DXMaxT set to 2.41D+00
 ITU=  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0
     Eigenvalues ---    0.00109   0.00129   0.00188   0.00231   0.00240
     Eigenvalues ---    0.00249   0.00617   0.00815   0.01314   0.01380
     Eigenvalues ---    0.01477   0.01592   0.01646   0.01753   0.01839
     Eigenvalues ---    0.01856   0.01861   0.01877   0.01955   0.02035
     Eigenvalues ---    0.02045   0.02161   0.02203   0.02255   0.02282
     Eigenvalues ---    0.02315   0.02800   0.03723   0.03793   0.03965
     Eigenvalues ---    0.04006   0.04121   0.04246   0.04448   0.04890
     Eigenvalues ---    0.05280   0.05300   0.05317   0.05328   0.05358
     Eigenvalues ---    0.05413   0.05577   0.05606   0.05632   0.06218
     Eigenvalues ---    0.07828   0.09207   0.09396   0.09451   0.09528
     Eigenvalues ---    0.10398   0.10764   0.12656   0.12942   0.13076
     Eigenvalues ---    0.13515   0.13787   0.13919   0.15265   0.15608
     Eigenvalues ---    0.15978   0.15984   0.15998   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16001   0.16003   0.16003   0.16009
     Eigenvalues ---    0.16019   0.16026   0.16043   0.16064   0.16112
     Eigenvalues ---    0.16124   0.16220   0.16344   0.22120   0.22421
     Eigenvalues ---    0.22543   0.22794   0.23098   0.23430   0.23510
     Eigenvalues ---    0.23607   0.24013   0.24679   0.24984   0.25415
     Eigenvalues ---    0.27240   0.27267   0.28091   0.30489   0.31908
     Eigenvalues ---    0.32083   0.32541   0.33692   0.33717   0.33762
     Eigenvalues ---    0.33865   0.33904   0.33964   0.34027   0.34034
     Eigenvalues ---    0.34083   0.34106   0.34166   0.34229   0.34273
     Eigenvalues ---    0.34364   0.34481   0.36141   0.36211   0.36328
     Eigenvalues ---    0.36346   0.36371   0.36428   0.39312   0.39950
     Eigenvalues ---    0.40402   0.42591   0.42829   0.43058   0.45420
     Eigenvalues ---    0.45462   0.45539   0.45548   0.45590   0.47019
     Eigenvalues ---    0.47645   0.49523   0.49723   0.49890   0.53396
     Eigenvalues ---    0.54505   0.54709   0.615611000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    25   24   23   22   21
 RFO step:  Lambda=-7.90717441D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.43106   -0.34955    0.07840   -0.44264    0.28272
 Iteration  1 RMS(Cart)=  0.01398908 RMS(Int)=  0.00008157
 Iteration  2 RMS(Cart)=  0.00012637 RMS(Int)=  0.00001316
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00001316
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20991  -0.00003  -0.00003   0.00000   0.00000  -5.20991
    Y1       -5.52915  -0.00009  -0.00003   0.00000   0.00000  -5.52915
    Z1        5.76084   0.00007   0.00000   0.00000   0.00000   5.76084
    X8       -3.00087  -0.00011   0.00002   0.00000   0.00000  -3.00087
    Y8        7.49961   0.00010   0.00001   0.00000   0.00000   7.49961
    Z8        5.36566  -0.00017   0.00000   0.00000   0.00000   5.36566
   X15       10.88575  -0.00006   0.00001   0.00000   0.00000  10.88575
   Y15        0.42121  -0.00004   0.00002   0.00000   0.00000   0.42121
   Z15        4.21897   0.00019   0.00000   0.00000   0.00000   4.21897
    R1        2.91966  -0.00006  -0.00055   0.00022  -0.00033   2.91933
    R2        2.06818  -0.00001  -0.00015   0.00007  -0.00004   2.06814
    R3        2.07360  -0.00003   0.00006  -0.00009  -0.00003   2.07356
    R4        2.07237   0.00004  -0.00005   0.00020   0.00012   2.07249
    R5        2.84485  -0.00031  -0.00013  -0.00049  -0.00062   2.84423
    R6        2.07769   0.00002   0.00031  -0.00017   0.00014   2.07782
    R7        2.07721   0.00006   0.00009   0.00013   0.00022   2.07742
    R8        2.61643  -0.00015  -0.00044  -0.00008  -0.00053   2.61591
    R9        2.65223   0.00030   0.00042   0.00031   0.00074   2.65297
   R10        2.66569  -0.00030  -0.00018  -0.00044  -0.00062   2.66507
   R11        2.03514   0.00011   0.00006   0.00019   0.00024   2.03538
   R12        2.58082  -0.00001   0.00008   0.00014   0.00022   2.58104
   R13        1.91821  -0.00005  -0.00003  -0.00005  -0.00008   1.91813
   R14        2.54120   0.00030   0.00011   0.00030   0.00041   2.54161
   R15        2.03593   0.00001  -0.00002   0.00006   0.00003   2.03597
   R16        3.73705   0.00009   0.00112   0.00068   0.00180   3.73885
   R17        2.91900   0.00002   0.00030  -0.00031   0.00000   2.91900
   R18        2.07329   0.00003   0.00012  -0.00002   0.00008   2.07337
   R19        2.06782   0.00006  -0.00004   0.00015   0.00011   2.06793
   R20        2.07284  -0.00004   0.00004  -0.00009  -0.00004   2.07279
   R21        2.84366   0.00005  -0.00021   0.00012  -0.00009   2.84357
   R22        2.07784  -0.00001  -0.00020   0.00021   0.00001   2.07785
   R23        2.07749   0.00003   0.00015  -0.00002   0.00013   2.07763
   R24        2.61568   0.00013  -0.00019   0.00001  -0.00018   2.61550
   R25        2.65346   0.00019   0.00026   0.00033   0.00060   2.65406
   R26        2.66533  -0.00041  -0.00060  -0.00029  -0.00091   2.66442
   R27        2.03607  -0.00006  -0.00012  -0.00006  -0.00018   2.03588
   R28        2.58141   0.00021   0.00017   0.00017   0.00034   2.58176
   R29        1.91816  -0.00003  -0.00001  -0.00005  -0.00006   1.91811
   R30        2.54174   0.00016   0.00017   0.00010   0.00026   2.54199
   R31        2.03686  -0.00004  -0.00006  -0.00006  -0.00013   2.03674
   R32        3.74314   0.00012   0.00065   0.00110   0.00175   3.74489
   R33        2.91724  -0.00011  -0.00024  -0.00012  -0.00036   2.91688
   R34        2.07312  -0.00003   0.00003  -0.00008  -0.00004   2.07307
   R35        2.07265   0.00005   0.00013   0.00003   0.00013   2.07278
   R36        2.06799   0.00001  -0.00006   0.00005   0.00000   2.06800
   R37        2.84419   0.00005  -0.00025   0.00027   0.00002   2.84421
   R38        2.07784   0.00003   0.00006   0.00007   0.00014   2.07798
   R39        2.07817   0.00002   0.00012  -0.00007   0.00005   2.07822
   R40        2.61986   0.00005  -0.00007   0.00007  -0.00001   2.61985
   R41        2.65366  -0.00002  -0.00020   0.00005  -0.00015   2.65352
   R42        2.65401   0.00009  -0.00007   0.00014   0.00006   2.65407
   R43        2.03500   0.00002   0.00005   0.00000   0.00004   2.03504
   R44        2.58300  -0.00003   0.00010  -0.00004   0.00006   2.58306
   R45        1.91828  -0.00004  -0.00002  -0.00003  -0.00005   1.91823
   R46        2.54666   0.00005   0.00004   0.00006   0.00010   2.54676
   R47        2.03846  -0.00001   0.00000  -0.00001  -0.00001   2.03845
   R48        3.74522   0.00011  -0.00079  -0.00005  -0.00085   3.74436
   R49        1.84738  -0.00060  -0.00054  -0.00043  -0.00097   1.84640
   R50        1.84556   0.00015   0.00011   0.00005   0.00016   1.84572
   R51        3.84798  -0.00056  -0.00355  -0.00184  -0.00539   3.84259
    A1        1.91587   0.00004   0.00007   0.00020   0.00024   1.91611
    A2        1.94781  -0.00004   0.00092  -0.00081   0.00011   1.94792
    A3        1.94450  -0.00007  -0.00081   0.00040  -0.00039   1.94411
    A4        1.87226  -0.00003  -0.00060   0.00022  -0.00040   1.87185
    A5        1.87997   0.00005   0.00032  -0.00015   0.00017   1.88014
    A6        1.90080   0.00006   0.00009   0.00016   0.00027   1.90107
    A7        1.96484  -0.00025  -0.00021  -0.00060  -0.00082   1.96402
    A8        1.91092   0.00009   0.00013   0.00035   0.00050   1.91141
    A9        1.90922   0.00006  -0.00006   0.00019   0.00013   1.90935
   A10        1.91383  -0.00001   0.00034  -0.00116  -0.00082   1.91301
   A11        1.90490   0.00012  -0.00028   0.00089   0.00061   1.90551
   A12        1.85700   0.00000   0.00009   0.00039   0.00048   1.85748
   A13        2.29194  -0.00012   0.00018  -0.00044  -0.00026   2.29168
   A14        2.16444  -0.00007  -0.00041   0.00023  -0.00018   2.16426
   A15        1.82660   0.00019   0.00025   0.00026   0.00050   1.82710
   A16        1.90992   0.00002   0.00003   0.00010   0.00012   1.91004
   A17        2.23502   0.00001   0.00030  -0.00008   0.00023   2.23525
   A18        2.13822  -0.00004  -0.00035  -0.00003  -0.00038   2.13784
   A19        1.91502  -0.00031  -0.00039  -0.00053  -0.00092   1.91410
   A20        2.18279   0.00013   0.00020   0.00007   0.00028   2.18306
   A21        2.18537   0.00018   0.00018   0.00047   0.00065   2.18603
   A22        1.90556   0.00010   0.00009   0.00028   0.00036   1.90592
   A23        2.17283  -0.00006  -0.00019  -0.00017  -0.00036   2.17247
   A24        2.20473  -0.00003   0.00012  -0.00008   0.00004   2.20477
   A25        1.86764  -0.00001   0.00004  -0.00011  -0.00007   1.86757
   A26        2.06812   0.00031  -0.00046   0.00174   0.00128   2.06941
   A27        2.32996  -0.00031   0.00066  -0.00091  -0.00024   2.32971
   A28        1.94685  -0.00003   0.00017  -0.00018  -0.00001   1.94684
   A29        1.91656   0.00002  -0.00020   0.00006  -0.00015   1.91641
   A30        1.94490  -0.00009  -0.00030  -0.00003  -0.00034   1.94456
   A31        1.87410  -0.00006  -0.00022  -0.00062  -0.00083   1.87327
   A32        1.90041   0.00009   0.00028   0.00039   0.00069   1.90111
   A33        1.87839   0.00006   0.00027   0.00038   0.00065   1.87904
   A34        1.96141   0.00022   0.00022   0.00003   0.00024   1.96164
   A35        1.91160  -0.00007  -0.00002  -0.00013  -0.00015   1.91144
   A36        1.91067  -0.00011  -0.00024  -0.00031  -0.00054   1.91013
   A37        1.91247  -0.00010  -0.00026   0.00027   0.00001   1.91248
   A38        1.90754  -0.00003  -0.00013   0.00008  -0.00005   1.90749
   A39        1.85724   0.00007   0.00045   0.00005   0.00050   1.85774
   A40        2.28998  -0.00025  -0.00023  -0.00040  -0.00063   2.28935
   A41        2.16601   0.00023   0.00014   0.00045   0.00060   2.16660
   A42        1.82712   0.00002   0.00008  -0.00005   0.00003   1.82716
   A43        1.90982   0.00009   0.00022   0.00015   0.00036   1.91018
   A44        2.23254   0.00009   0.00052   0.00023   0.00078   2.23332
   A45        2.14079  -0.00018  -0.00079  -0.00038  -0.00115   2.13964
   A46        1.91436  -0.00019  -0.00037  -0.00016  -0.00052   1.91384
   A47        2.18336   0.00009  -0.00008   0.00007  -0.00001   2.18335
   A48        2.18547   0.00010   0.00044   0.00009   0.00053   2.18600
   A49        1.90529   0.00002   0.00013   0.00002   0.00013   1.90542
   A50        2.17268   0.00004   0.00018   0.00013   0.00032   2.17301
   A51        2.20520  -0.00006  -0.00032  -0.00013  -0.00045   2.20476
   A52        1.86815   0.00005  -0.00007   0.00002  -0.00001   1.86815
   A53        2.06599   0.00015  -0.00033  -0.00046  -0.00070   2.06529
   A54        2.34091  -0.00020  -0.00020  -0.00038  -0.00047   2.34044
   A55        1.94603   0.00003   0.00019   0.00002   0.00021   1.94624
   A56        1.94630   0.00001   0.00008  -0.00015  -0.00006   1.94623
   A57        1.91614   0.00003  -0.00023   0.00039   0.00016   1.91630
   A58        1.89900  -0.00003  -0.00023  -0.00014  -0.00036   1.89865
   A59        1.87614   0.00000   0.00029   0.00006   0.00034   1.87648
   A60        1.87762  -0.00003  -0.00011  -0.00019  -0.00029   1.87733
   A61        1.96885  -0.00004  -0.00015   0.00008  -0.00008   1.96877
   A62        1.91035  -0.00004  -0.00010  -0.00031  -0.00041   1.90994
   A63        1.90921   0.00004   0.00034   0.00000   0.00036   1.90956
   A64        1.90793   0.00003  -0.00003   0.00004   0.00001   1.90794
   A65        1.90762   0.00001   0.00004   0.00021   0.00025   1.90787
   A66        1.85650   0.00000  -0.00009  -0.00003  -0.00012   1.85637
   A67        2.29732   0.00017  -0.00005   0.00032   0.00026   2.29758
   A68        2.15640  -0.00016   0.00000  -0.00021  -0.00020   2.15620
   A69        1.82946  -0.00002   0.00005  -0.00011  -0.00006   1.82940
   A70        1.90645   0.00013   0.00014   0.00033   0.00048   1.90693
   A71        2.24139  -0.00004  -0.00002  -0.00011  -0.00013   2.24126
   A72        2.13534  -0.00009  -0.00012  -0.00023  -0.00035   2.13499
   A73        1.91339  -0.00009  -0.00013  -0.00015  -0.00029   1.91310
   A74        2.18452   0.00001   0.00015  -0.00005   0.00010   2.18462
   A75        2.18525   0.00008  -0.00002   0.00021   0.00020   2.18545
   A76        1.90045   0.00023   0.00016   0.00044   0.00060   1.90105
   A77        2.17093  -0.00005  -0.00014   0.00002  -0.00011   2.17082
   A78        2.21179  -0.00018  -0.00002  -0.00047  -0.00050   2.21130
   A79        1.87503  -0.00025  -0.00023  -0.00050  -0.00073   1.87430
   A80        2.14990   0.00001  -0.00076  -0.00011  -0.00088   2.14902
   A81        2.25819   0.00025   0.00097   0.00063   0.00163   2.25982
   A82        1.96676   0.00029   0.00107   0.00091   0.00200   1.96876
   A83        2.16122  -0.00015  -0.00158  -0.00152  -0.00308   2.15813
   A84        2.14755  -0.00014   0.00034  -0.00010   0.00025   2.14780
   A85        2.54562  -0.00009   0.00006  -0.00055  -0.00050   2.54512
   A86        1.71102   0.00025   0.00035   0.00235   0.00268   1.71371
   A87        1.56550  -0.00019  -0.00149  -0.00183  -0.00335   1.56215
   A88        1.69888  -0.00016  -0.00013  -0.00094  -0.00106   1.69783
   A89        1.56076   0.00014  -0.00075  -0.00162  -0.00235   1.55841
   A90        2.69459  -0.00003   0.00337   0.00361   0.00699   2.70158
    D1       -3.13082  -0.00007   0.00383  -0.00437  -0.00055  -3.13136
    D2        1.01881   0.00005   0.00344  -0.00272   0.00071   1.01951
    D3       -1.00985  -0.00003   0.00329  -0.00349  -0.00022  -1.01007
    D4        1.07901  -0.00003   0.00396  -0.00426  -0.00027   1.07874
    D5       -1.05455   0.00009   0.00357  -0.00262   0.00098  -1.05357
    D6       -3.08321   0.00001   0.00342  -0.00339   0.00005  -3.08316
    D7       -1.04994  -0.00003   0.00377  -0.00418  -0.00042  -1.05036
    D8        3.09968   0.00009   0.00337  -0.00253   0.00083   3.10052
    D9        1.07103   0.00001   0.00323  -0.00330  -0.00010   1.07093
   D10       -0.21278   0.00003   0.02471   0.00384   0.02854  -0.18424
   D11        2.90356   0.00008   0.02598   0.00646   0.03243   2.93600
   D12        1.91914  -0.00003   0.02499   0.00305   0.02803   1.94717
   D13       -1.24770   0.00002   0.02626   0.00566   0.03192  -1.21578
   D14       -2.33620   0.00003   0.02512   0.00337   0.02849  -2.30771
   D15        0.78014   0.00007   0.02639   0.00599   0.03238   0.81252
   D16        3.11070   0.00006   0.00208   0.00134   0.00342   3.11412
   D17       -0.02222   0.00012   0.00247   0.00381   0.00627  -0.01595
   D18       -0.00926   0.00002   0.00100  -0.00090   0.00009  -0.00917
   D19        3.14101   0.00009   0.00138   0.00157   0.00294  -3.13923
   D20       -3.11382   0.00007  -0.00053   0.00047  -0.00006  -3.11387
   D21        0.03239  -0.00004  -0.00158  -0.00154  -0.00312   0.02927
   D22        0.00818   0.00010   0.00046   0.00249   0.00295   0.01113
   D23       -3.12880   0.00000  -0.00059   0.00048  -0.00011  -3.12891
   D24        0.00716  -0.00015  -0.00212  -0.00100  -0.00311   0.00405
   D25       -2.96129  -0.00004  -0.00347  -0.00439  -0.00787  -2.96916
   D26        3.14065  -0.00020  -0.00246  -0.00331  -0.00577   3.13488
   D27        0.17220  -0.00009  -0.00381  -0.00670  -0.01053   0.16167
   D28       -0.00401  -0.00020  -0.00182  -0.00324  -0.00505  -0.00906
   D29        3.12585  -0.00004  -0.00050  -0.00064  -0.00115   3.12470
   D30        3.13296  -0.00009  -0.00076  -0.00122  -0.00198   3.13097
   D31       -0.02037   0.00007   0.00055   0.00138   0.00192  -0.01845
   D32       -0.00187   0.00021   0.00238   0.00257   0.00495   0.00309
   D33        2.92946   0.00018   0.00387   0.00710   0.01095   2.94041
   D34       -3.13145   0.00005   0.00104  -0.00009   0.00096  -3.13050
   D35       -0.20013   0.00001   0.00252   0.00444   0.00696  -0.19317
   D36        0.48875  -0.00013  -0.00924  -0.00891  -0.01816   0.47060
   D37        2.51286  -0.00009  -0.00886  -0.00724  -0.01611   2.49676
   D38       -1.05636  -0.00011  -0.00569  -0.00335  -0.00905  -1.06541
   D39       -2.42374  -0.00006  -0.01092  -0.01363  -0.02455  -2.44829
   D40       -0.39963  -0.00002  -0.01054  -0.01197  -0.02250  -0.42213
   D41        2.31434  -0.00004  -0.00737  -0.00807  -0.01544   2.29889
   D42       -1.07445  -0.00003  -0.00330  -0.00101  -0.00431  -1.07877
   D43        1.05553  -0.00005  -0.00350  -0.00074  -0.00424   1.05129
   D44        3.08568  -0.00007  -0.00311  -0.00093  -0.00404   3.08165
   D45        3.13323   0.00004  -0.00300  -0.00017  -0.00318   3.13005
   D46       -1.01997   0.00002  -0.00320   0.00011  -0.00311  -1.02307
   D47        1.01018   0.00001  -0.00281  -0.00008  -0.00290   1.00728
   D48        1.05361   0.00001  -0.00303  -0.00066  -0.00367   1.04994
   D49       -3.09959  -0.00001  -0.00323  -0.00038  -0.00360  -3.10319
   D50       -1.06944  -0.00003  -0.00284  -0.00057  -0.00340  -1.07284
   D51        0.12961   0.00002   0.00751  -0.00879  -0.00129   0.12832
   D52       -2.99661   0.00000   0.00840  -0.00897  -0.00057  -2.99718
   D53       -1.99989   0.00002   0.00757  -0.00884  -0.00126  -2.00115
   D54        1.15709   0.00000   0.00847  -0.00902  -0.00055   1.15654
   D55        2.25444   0.00000   0.00726  -0.00910  -0.00185   2.25259
   D56       -0.87178  -0.00001   0.00815  -0.00928  -0.00113  -0.87290
   D57       -3.12292   0.00000   0.00252  -0.00234   0.00018  -3.12274
   D58        0.00971  -0.00009   0.00107  -0.00145  -0.00038   0.00933
   D59        0.00551   0.00002   0.00175  -0.00218  -0.00043   0.00508
   D60        3.13814  -0.00007   0.00030  -0.00129  -0.00099   3.13715
   D61        3.12165   0.00003  -0.00063   0.00014  -0.00050   3.12115
   D62       -0.02113  -0.00003  -0.00202  -0.00045  -0.00247  -0.02360
   D63       -0.00798   0.00002   0.00006   0.00001   0.00007  -0.00791
   D64        3.13242  -0.00004  -0.00133  -0.00058  -0.00191   3.13052
   D65       -0.00115  -0.00005  -0.00296   0.00361   0.00065  -0.00050
   D66        3.02281  -0.00004  -0.00530  -0.00226  -0.00760   3.01521
   D67       -3.13434   0.00003  -0.00162   0.00277   0.00116  -3.13318
   D68       -0.11039   0.00005  -0.00396  -0.00310  -0.00708  -0.11747
   D69        0.00761  -0.00005  -0.00193   0.00227   0.00034   0.00795
   D70       -3.12867  -0.00004  -0.00052  -0.00073  -0.00127  -3.12993
   D71       -3.13279   0.00000  -0.00054   0.00286   0.00232  -3.13047
   D72        0.01412   0.00001   0.00086  -0.00014   0.00071   0.01483
   D73       -0.00394   0.00006   0.00296  -0.00355  -0.00060  -0.00454
   D74       -3.00117   0.00001   0.00591   0.00365   0.00953  -2.99164
   D75        3.13221   0.00005   0.00152  -0.00048   0.00105   3.13325
   D76        0.13498   0.00000   0.00447   0.00673   0.01118   0.14615
   D77       -0.28464   0.00008  -0.00562   0.00509  -0.00053  -0.28517
   D78       -2.31210  -0.00007  -0.00614   0.00252  -0.00361  -2.31571
   D79        1.26192  -0.00004  -0.00940  -0.00054  -0.00994   1.25198
   D80        2.69998   0.00013  -0.00878  -0.00271  -0.01150   2.68848
   D81        0.67252  -0.00003  -0.00930  -0.00529  -0.01458   0.65794
   D82       -2.03665   0.00001  -0.01256  -0.00834  -0.02091  -2.05755
   D83       -1.06712   0.00001   0.00218  -0.00078   0.00139  -1.06573
   D84        3.08773   0.00002   0.00240  -0.00066   0.00172   3.08945
   D85        1.06001   0.00002   0.00237  -0.00046   0.00190   1.06191
   D86        1.05954  -0.00001   0.00208  -0.00105   0.00103   1.06057
   D87       -1.06880   0.00000   0.00230  -0.00093   0.00137  -1.06743
   D88       -3.09652   0.00001   0.00227  -0.00073   0.00155  -3.09497
   D89        3.13881  -0.00002   0.00184  -0.00112   0.00073   3.13954
   D90        1.01047  -0.00001   0.00206  -0.00100   0.00107   1.01154
   D91       -1.01725  -0.00001   0.00204  -0.00080   0.00125  -1.01600
   D92        0.02690   0.00000  -0.00180  -0.00974  -0.01153   0.01537
   D93       -3.11594   0.00000  -0.00140  -0.00976  -0.01116  -3.12710
   D94        2.15660  -0.00005  -0.00205  -0.01005  -0.01210   2.14450
   D95       -0.98624  -0.00005  -0.00165  -0.01007  -0.01173  -0.99797
   D96       -2.10112  -0.00003  -0.00216  -0.00994  -0.01211  -2.11323
   D97        1.03922  -0.00003  -0.00176  -0.00997  -0.01173   1.02749
   D98        3.14122   0.00006   0.00020   0.00057   0.00076  -3.14120
   D99       -0.00172   0.00001   0.00020   0.00071   0.00090  -0.00083
   D100       0.00071   0.00006  -0.00015   0.00059   0.00044   0.00115
   D101       3.14095   0.00002  -0.00015   0.00073   0.00058   3.14153
   D102      -3.14054  -0.00008   0.00013  -0.00201  -0.00188   3.14076
   D103      -0.00592  -0.00001   0.00012  -0.00059  -0.00047  -0.00640
   D104       0.00008  -0.00008   0.00044  -0.00203  -0.00159  -0.00151
   D105       3.13470  -0.00001   0.00043  -0.00061  -0.00019   3.13451
   D106      -0.00126  -0.00002  -0.00019   0.00105   0.00086  -0.00040
   D107      -3.13150  -0.00008  -0.00036  -0.00050  -0.00086  -3.13236
   D108       3.14159   0.00002  -0.00019   0.00092   0.00073  -3.14086
   D109       0.01135  -0.00004  -0.00036  -0.00063  -0.00099   0.01036
   D110      -0.00088   0.00008  -0.00057   0.00277   0.00219   0.00132
   D111       3.13486   0.00005  -0.00004   0.00079   0.00075   3.13562
   D112      -3.13549   0.00001  -0.00057   0.00135   0.00079  -3.13470
   D113       0.00025  -0.00002  -0.00003  -0.00062  -0.00065  -0.00040
   D114       0.00130  -0.00004   0.00047  -0.00232  -0.00186  -0.00056
   D115       3.13059   0.00003   0.00064  -0.00065  -0.00001   3.13058
   D116      -3.13427  -0.00001  -0.00008  -0.00029  -0.00038  -3.13465
   D117      -0.00497   0.00005   0.00009   0.00138   0.00147  -0.00351
   D118      -1.49748   0.00013   0.00418   0.00150   0.00569  -1.49179
   D119       1.11033   0.00008   0.00436   0.00157   0.00593   1.11626
   D120       2.92893   0.00005   0.00454  -0.00199   0.00253   2.93146
   D121       1.65813   0.00006   0.00397  -0.00041   0.00358   1.66171
   D122      -2.01724   0.00001   0.00415  -0.00033   0.00382  -2.01342
   D123      -0.19864  -0.00002   0.00433  -0.00390   0.00042  -0.19823
   D124      -0.41982  -0.00011   0.00127   0.00474   0.00602  -0.41380
   D125      -2.96563  -0.00003   0.00116   0.00520   0.00635  -2.95928
   D126       1.46859   0.00006   0.00110   0.00884   0.00993   1.47853
   D127       2.86425  -0.00004   0.00214   0.01121   0.01336   2.87761
   D128       0.31844   0.00004   0.00203   0.01167   0.01369   0.33213
   D129      -1.53052   0.00013   0.00197   0.01531   0.01727  -1.51325
         Item               Value     Threshold  Converged?
 Maximum Force            0.000602     0.000450     NO 
 RMS     Force            0.000114     0.000300     YES
 Maximum Displacement     0.070874     0.001800     NO 
 RMS     Displacement     0.013985     0.001200     NO 
 Predicted change in Energy=-1.653754D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756964   -2.925901    3.048503
      2          6           0       -1.844402   -3.940354    2.324178
      3          6           0       -0.939743   -3.284708    1.315687
      4          6           0       -0.922327   -1.998680    0.803775
      5          7           0        0.142431   -3.929238    0.695692
      6          6           0        0.781914   -3.055777   -0.137144
      7          7           0        0.155000   -1.866548   -0.096691
      8          6           0       -1.587995    3.968625    2.839382
      9          6           0       -0.652896    4.666018    1.826843
     10          6           0       -0.040975    3.698032    0.850712
     11          6           0       -0.276907    2.351646    0.633428
     12          7           0        0.969271    4.034863   -0.064973
     13          6           0        1.322745    2.929767   -0.786321
     14          7           0        0.577002    1.884084   -0.386468
     15          6           0        5.760490    0.222896    2.232582
     16          6           0        6.002461   -0.168884    0.759324
     17          6           0        4.728184   -0.262919   -0.036087
     18          6           0        3.404658   -0.047062    0.315615
     19          7           0        4.685470   -0.619262   -1.393628
     20          6           0        3.389467   -0.616625   -1.828111
     21          7           0        2.585712   -0.269841   -0.803422
     22          1           0       -3.386199   -3.447488    3.776343
     23          1           0       -3.427262   -2.412927    2.347371
     24          1           0       -2.169282   -2.176113    3.591855
     25          1           0       -2.463138   -4.700390    1.825689
     26          1           0       -1.232390   -4.474623    3.064796
     27          1           0       -1.591255   -1.185093    1.028949
     28          1           0        0.407205   -4.897861    0.843854
     29          1           0        1.654739   -3.297572   -0.720648
     30          1           0       -2.435265    3.484299    2.338016
     31          1           0       -1.999244    4.707457    3.534005
     32          1           0       -1.049168    3.218894    3.431584
     33          1           0       -1.214113    5.436577    1.278856
     34          1           0        0.147383    5.190182    2.368655
     35          1           0       -0.980929    1.712128    1.139431
     36          1           0        1.372426    4.959857   -0.175036
     37          1           0        2.084197    2.916360   -1.548983
     38          1           0        5.283523    1.207454    2.313872
     39          1           0        5.134912   -0.516252    2.747784
     40          1           0        6.715745    0.274838    2.763961
     41          1           0        6.528454   -1.133700    0.719013
     42          1           0        6.670524    0.568026    0.290173
     43          1           0        3.005493    0.243809    1.272576
     44          1           0        5.494281   -0.839921   -1.965930
     45          1           0        3.084449   -0.850778   -2.835944
     46          8           0       -1.236170    0.087275   -1.588972
     47          1           0       -1.783561   -0.684338   -1.833206
     48          1           0       -1.617596    0.933433   -1.893101
     49         29           0        0.615716   -0.061255   -0.762404
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544840   0.000000
     3  C    2.536471   1.505102   0.000000
     4  C    3.043754   2.632859   1.384278   0.000000
     5  N    3.866380   2.568967   1.403892   2.207361   0.000000
     6  C    4.763284   3.706497   2.264339   2.215224   1.365829
     7  N    4.415202   3.762829   2.281327   1.410295   2.209687
     8  C    6.996050   7.929888   7.439941   6.339995   8.364569
     9  C    7.972251   8.702682   7.972302   6.748145   8.705772
    10  C    7.488884   7.985512   7.055682   5.764678   7.631050
    11  C    6.311559   6.701115   5.716058   4.401241   6.295175
    12  N    8.487096   8.787997   7.689387   6.382516   8.042958
    13  C    8.101775   8.179523   6.939524   5.644320   7.115860
    14  N    6.786039   6.865485   5.649271   4.329033   5.929135
    15  C    9.117438   8.670376   7.618209   7.185884   7.152960
    16  C    9.464091   8.845678   7.629685   7.162599   6.963065
    17  C    8.522535   7.892608   6.563832   5.970469   5.916631
    18  C    7.329528   6.837008   5.509657   4.771783   5.085064
    19  N    8.968998   8.215288   6.788815   6.178896   5.996699
    20  C    8.178798   7.462041   5.978644   5.237219   5.280741
    21  N    7.101843   6.548317   5.099890   4.228274   4.648457
    22  H    1.094413   2.174590   3.473683   4.123818   4.708898
    23  H    1.097283   2.199777   2.830570   2.971361   4.215442
    24  H    1.096715   2.196611   2.814550   3.059374   4.099417
    25  H    2.174952   1.099536   2.141259   3.273781   2.942882
    26  H    2.173276   1.099326   2.135631   3.367291   2.792889
    27  H    2.909965   3.055023   2.216996   1.077076   3.262983
    28  H    4.331405   2.859705   2.153870   3.189751   1.015031
    29  H    5.814444   4.682747   3.298205   3.263779   2.166124
    30  H    6.457473   7.448140   7.007225   5.891175   8.018870
    31  H    7.686222   8.733401   8.361709   7.320258   9.339984
    32  H    6.389197   7.287907   6.840018   5.843334   7.746019
    33  H    8.685798   9.456046   8.725677   7.456131   9.481497
    34  H    8.646863   9.345367   8.608969   7.434572   9.271604
    35  H    5.320731   5.839501   5.000114   3.726419   5.769216
    36  H    9.467220   9.788147   8.691446   7.392239   9.015934
    37  H    8.871626   8.800557   7.470194   6.223526   7.461316
    38  H    9.070487   8.792460   7.739827   7.146486   7.445464
    39  H    8.257030   7.785547   6.827641   6.531991   6.386268
    40  H   10.002895   9.551826   8.565884   8.206787   8.072203
    41  H    9.739481   8.975443   7.794666   7.501300   6.971145
    42  H   10.425615   9.847164   8.591356   8.031385   7.937621
    43  H    6.812261   6.491115   5.293126   4.547120   5.093549
    44  H    9.878203   9.048424   7.625133   7.084268   6.728329
    45  H    8.547220   7.775983   6.273291   5.533488   5.532164
    46  O    5.735698   5.648406   4.460402   3.189819   4.822096
    47  H    5.459232   5.281021   4.170070   3.069673   4.542482
    48  H    6.372760   6.449084   5.343081   4.043986   5.783175
    49  Cu   5.839878   5.534128   4.138667   2.927816   4.160689
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344962   0.000000
     8  C    7.988642   6.760754   0.000000
     9  C    8.095804   6.857630   1.544669   0.000000
    10  C    6.875096   5.648056   2.534028   1.504750   0.000000
    11  C    5.563732   4.302648   3.033118   2.630954   1.384064
    12  N    7.093482   5.957407   3.870307   2.570749   1.404469
    13  C    6.044888   4.984362   4.764174   3.707607   2.264915
    14  N    4.950392   3.785406   4.408926   3.761721   2.280990
    15  C    6.414945   6.419720   8.270364   7.812649   6.902401
    16  C    6.032572   6.148791   8.891605   8.295158   7.175271
    17  C    4.835630   4.846577   8.128247   7.531331   6.262621
    18  C    4.016982   3.747106   6.886343   6.400053   5.117074
    19  N    4.770022   4.874723   8.850053   8.173357   6.783463
    20  C    3.950717   3.875809   8.221018   7.589842   6.128646
    21  N    3.385122   2.992875   6.975274   6.462939   5.037823
    22  H    5.730793   5.480863   7.688314   8.780688   8.414767
    23  H    4.929831   4.370877   6.659518   7.620992   7.144981
    24  H    4.836197   4.370754   6.217871   7.226995   6.822693
    25  H    4.133742   4.310551   8.771845   9.539736   8.794939
    26  H    4.040169   4.326882   8.453738   9.242275   8.550668
    27  H    3.239006   2.186516   5.462461   5.979352   5.126407
    28  H    2.120387   3.183880   9.304704   9.672531   8.607572
    29  H    1.077388   2.164802   8.717038   8.673733   7.367707
    30  H    7.697354   6.424083   1.097182   2.198772   2.826726
    31  H    9.026626   7.812827   1.094304   2.174575   3.471861
    32  H    7.447160   6.305591   1.096874   2.196905   2.811926
    33  H    8.837944   7.556602   2.174836   1.099553   2.140584
    34  H    8.641614   7.474987   2.173780   1.099434   2.136853
    35  H    5.241200   3.952880   2.889661   3.050509   2.216007
    36  H    8.037445   6.934556   4.339741   2.862829   2.154545
    37  H    6.273408   5.357907   5.818076   4.684995   3.299380
    38  H    6.666866   6.446863   7.424148   6.887665   6.057565
    39  H    5.806944   5.891847   8.082078   7.823220   6.938939
    40  H    7.397281   7.470759   9.088556   8.628877   7.812301
    41  H    6.119649   6.467098   9.818677   9.297085   8.156002
    42  H    6.927502   6.966266   9.287931   8.531551   7.426665
    43  H    4.221242   3.801817   6.117946   5.766017   4.624997
    44  H    5.519138   5.749430   9.816912   9.082305   7.691915
    45  H    4.176986   4.137266   8.790205   8.132918   6.637122
    46  O    4.007398   2.824833   5.899066   5.742202   4.518641
    47  H    3.883556   2.858518   6.597075   6.580325   5.426343
    48  H    4.975422   3.769493   5.622247   5.357314   4.202054
    49  Cu   3.063614   1.978513   5.836877   5.537209   4.143143
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207701   0.000000
    13  C    2.215581   1.366207   0.000000
    14  N    1.409952   2.209770   1.345165   0.000000
    15  C    6.598412   6.539544   6.011199   6.040490   0.000000
    16  C    6.767525   6.609384   5.821546   5.912962   1.543545
    17  C    5.686400   5.709745   4.727908   4.686651   2.539396
    18  C    4.405534   4.768445   3.796069   3.495409   3.049194
    19  N    6.128657   6.102158   4.926697   4.915345   3.874829
    20  C    5.320913   5.531939   4.234804   4.030117   4.776586
    21  N    4.139001   4.657109   3.439894   2.974586   4.420331
    22  H    7.292158   9.471611   9.146663   7.839747   9.975813
    23  H    5.963513   8.168409   7.805573   6.478604   9.559055
    24  H    5.730094   7.861243   7.578437   6.313029   8.395484
    25  H    7.478790   9.573958   8.909254   7.582308   9.593350
    26  H    7.309066   9.330279   8.728391   7.457766   8.465201
    27  H    3.793741   5.916155   5.358981   4.015544   7.581512
    28  H    7.284754   8.996413   8.047823   6.894730   7.537133
    29  H    6.121965   7.393536   6.236529   5.303090   6.162180
    30  H    2.974396   4.203374   4.918499   4.365462   8.821467
    31  H    4.114564   4.713504   5.732453   5.475271   9.056405
    32  H    3.029552   4.118958   4.847710   4.359320   7.535586
    33  H    3.288119   2.921960   4.121250   4.312957   8.759975
    34  H    3.353851   2.816525   4.055222   4.324992   7.496628
    35  H    1.077343   3.263276   3.240074   2.187484   6.989959
    36  H    3.190091   1.015018   2.120708   3.183988   6.891338
    37  H    3.264450   2.167116   1.077795   2.165334   5.922003
    38  H    5.920427   5.680309   5.316514   5.468181   1.097024
    39  H    6.479439   6.780620   6.236791   6.029900   1.096868
    40  H    7.599309   7.427154   6.981232   7.085128   1.094337
    41  H    7.646431   7.631067   6.773271   6.763792   2.172789
    42  H    7.180942   6.682018   5.944358   6.270634   2.172609
    43  H    3.952928   4.506365   3.779559   3.367565   2.917543
    44  H    7.088680   6.917576   5.744888   5.839053   4.339119
    45  H    5.795756   6.001811   4.647266   4.445975   5.831289
    46  O    3.314608   4.771791   3.907948   2.821725   7.973451
    47  H    4.191837   5.742438   4.879228   3.776520   8.617797
    48  H    3.192511   4.433148   3.722354   2.826649   8.483058
    49  Cu   2.926981   4.170083   3.073545   1.981710   5.959814
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505093   0.000000
    18  C    2.638237   1.386365   0.000000
    19  N    2.563691   1.404181   2.211200   0.000000
    20  C    3.704461   2.264646   2.218151   1.366896   0.000000
    21  N    3.758530   2.275750   1.404475   2.208941   1.347690
    22  H   10.392237   9.514164   8.345974   9.993964   9.237605
    23  H    9.822286   8.764400   7.510026   9.112010   8.193237
    24  H    8.878603   8.024793   6.807012   8.617798   7.918821
    25  H    9.661162   8.652887   7.639687   8.838676   8.017504
    26  H    8.729127   7.929840   6.975923   8.352390   7.757979
    27  H    7.666153   6.474566   5.173307   6.751764   5.770055
    28  H    7.326477   6.397487   5.726606   6.451068   5.861933
    29  H    5.557130   4.373078   3.834303   4.100192   3.379827
    30  H    9.329161   8.425735   7.117958   9.026032   8.252376
    31  H    9.772658   9.094421   7.884520   9.866150   9.280967
    32  H    8.267012   7.584561   6.341317   8.420225   7.878901
    33  H    9.152598   8.338119   7.234029   8.866817   8.215075
    34  H    8.098856   7.516837   6.500272   8.276391   7.864030
    35  H    7.242267   6.154399   4.796540   6.630222   5.773193
    36  H    6.972391   6.209494   5.425859   6.602105   6.156157
    37  H    5.495435   4.403105   3.741953   4.392195   3.776722
    38  H    2.197225   2.827138   3.016119   4.176137   4.906194
    39  H    2.197107   2.824808   3.021483   4.167002   4.898517
    40  H    2.173529   3.475608   4.130534   4.712428   5.739857
    41  H    1.099620   2.137617   3.331908   2.850349   4.075346
    42  H    1.099749   2.137662   3.323380   2.860993   4.081159
    43  H    3.068478   2.221944   1.076899   3.267393   3.240685
    44  H    2.852288   2.155025   3.193837   1.015084   2.121107
    45  H    4.680356   3.299491   3.268153   2.167289   1.078699
    46  O    7.614321   6.173135   5.018245   5.966839   4.684995
    47  H    8.222472   6.768313   5.651653   6.484275   5.173474
    48  H    8.143447   6.719277   5.573404   6.510681   5.241906
    49  Cu   5.598595   4.180980   2.990071   4.156045   3.022890
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.169175   0.000000
    23  H    7.118720   1.764643   0.000000
    24  H    6.749986   1.769553   1.785312   0.000000
    25  H    7.213381   2.495367   2.536568   3.094781   0.000000
    26  H    6.871769   2.490020   3.095602   2.537460   1.760993
    27  H    4.652131   3.986030   2.572302   2.807976   3.708408
    28  H    5.373824   5.009290   4.810260   4.647333   3.040043
    29  H    3.168709   6.756956   6.001839   5.871838   5.040698
    30  H    7.012305   7.143020   5.980085   5.803717   8.200755
    31  H    8.037948   8.275597   7.358478   6.885913   9.572937
    32  H    6.581710   7.072569   6.208724   5.512391   8.203248
    33  H    7.165037   9.480612   8.225233   8.013449  10.228254
    34  H    6.769001   9.438068   8.401536   7.818277  10.243683
    35  H    4.519271   6.273777   4.945679   4.748157   6.617271
    36  H    5.405245  10.437498   9.151911   8.812221  10.584650
    37  H    3.310477   9.938959   8.599945   8.393664   9.491130
    38  H    4.379282   9.948436   9.433242   8.284085   9.754573
    39  H    4.378379   9.069698   8.778868   7.537827   8.722822
    40  H    5.484530  10.813414  10.501344   9.253987  10.482611
    41  H    4.313847  10.630204  10.168788   9.219026   9.736258
    42  H    4.310877  11.376090  10.727694   9.827185  10.655411
    43  H    2.179408   7.794117   7.042284   6.165499   7.393035
    44  H    3.183738  10.892017  10.033586   9.560574   9.622895
    45  H    2.171951   9.609086   8.468143   8.406831   8.205246
    46  O    3.918086   6.775233   5.152348   5.730148   6.007254
    47  H    4.508083   6.455268   4.813211   5.639634   5.475218
    48  H    4.505892   7.379907   5.696895   6.329169   6.803256
    49  Cu   1.981433   6.934127   5.616647   5.584658   6.139962
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.885160   0.000000
    28  H    2.792845   4.220516   0.000000
    29  H    4.904135   4.249721   2.562212   0.000000
    30  H    8.082051   4.922319   8.976233   8.489837   0.000000
    31  H    9.225986   6.415910  10.261094   9.774158   1.765395
    32  H    7.704434   5.045951   8.642863   8.186360   1.785384
    33  H   10.070839   6.637107  10.469886   9.408171   2.534644
    34  H    9.787586   6.742537  10.205936   9.157395   3.095327
    35  H    6.484300   2.962869   6.760639   5.958501   2.586946
    36  H   10.309752   6.927726   9.957128   8.280250   4.794916
    37  H    9.322732   6.080838   8.342663   6.283592   5.988060
    38  H    8.677961   7.391743   7.950742   6.532354   8.047627
    39  H    7.504114   6.974458   6.721210   5.646005   8.572042
    40  H    9.263948   8.610918   8.381008   7.107630   9.706857
    41  H    8.768988   8.125784   7.187084   5.523410  10.212509
    42  H    9.776650   8.477983   8.331365   6.412699   9.778226
    43  H    6.590547   4.819876   5.776822   4.282389   6.421666
    44  H    9.152451   7.700212   7.088026   4.725766  10.005026
    45  H    8.160030   6.075473   6.089946   3.536291   8.719519
    46  O    6.516785   2.932323   5.785405   4.535254   5.329056
    47  H    6.217755   2.911987   5.451595   4.459673   5.933073
    48  H    7.346849   3.609324   6.752387   5.475785   5.007779
    49  Cu   6.127052   3.056579   5.100617   3.399273   5.611777
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768885   0.000000
    33  H    2.496747   3.095087   0.000000
    34  H    2.489794   2.539198   1.761262   0.000000
    35  H    3.967738   2.743896   3.734345   3.857582   0.000000
    36  H    5.018850   4.680040   3.005204   2.832692   4.220645
    37  H    6.761604   5.891991   5.022651   4.926399   4.251205
    38  H    8.171747   6.737815   7.821510   6.499620   6.393541
    39  H    8.877019   7.256841   8.826327   7.588318   6.704923
    40  H    9.807759   8.331091   9.577669   8.213419   7.996480
    41  H   10.712840   9.150053  10.170020   9.134050   8.041537
    42  H   10.140129   8.745811   9.319216   8.260495   7.782990
    43  H    7.077119   5.472909   6.691036   5.816940   4.250324
    44  H   10.824769   9.403397   9.742978   9.150961   7.621323
    45  H    9.864795   8.539961   8.656792   8.497494   6.236938
    46  O    6.940696   5.920135   6.069592   6.604293   3.185825
    47  H    7.610843   6.594890   6.890196   7.476241   3.901775
    48  H    6.621359   5.822261   5.522899   6.276753   3.194990
    49  Cu   6.930928   5.578598   6.143385   6.131921   3.051416
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563246   0.000000
    38  H    5.964216   5.298839   0.000000
    39  H    7.258577   6.289030   1.783683   0.000000
    40  H    7.690134   6.857868   1.767375   1.767801   0.000000
    41  H    8.032147   6.426368   3.094258   2.537541   2.490154
    42  H    6.897422   5.470974   2.535350   3.094126   2.491512
    43  H    5.196499   3.994059   2.683715   2.699696   3.998895
    44  H    7.337194   5.090399   4.748986   4.738461   5.010641
    45  H    6.616263   4.104644   5.965975   5.957712   6.768475
    46  O    5.704914   4.362357   7.680715   7.730613   9.067313
    47  H    6.675831   5.292010   8.409567   8.299337   9.710416
    48  H    5.301327   4.213513   8.086974   8.320803   9.569041
    49  Cu   5.111671   3.411941   5.732497   5.740346   7.053975
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760671   0.000000
    43  H    3.822985   3.808239   0.000000
    44  H    2.892186   2.907897   4.225690   0.000000
    45  H    4.957715   4.964428   4.252563   2.562095   0.000000
    46  O    8.191883   8.141137   5.119049   6.804466   4.593760
    47  H    8.706626   8.806174   5.782939   7.280715   4.972998
    48  H    8.800813   8.578644   5.645356   7.329999   5.116795
    49  Cu   6.189120   6.177751   3.153608   5.084800   3.319271
                   46         47         48         49
    46  O    0.000000
    47  H    0.977075   0.000000
    48  H    0.976710   1.627365   0.000000
    49  Cu   2.033410   2.700256   2.693615   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.088670    1.149359    1.709535
      2          6           0       -5.113362   -0.320483    1.234680
      3          6           0       -3.868972   -0.703594    0.479661
      4          6           0       -2.827546    0.063000   -0.014292
      5          7           0       -3.527676   -2.024150    0.147154
      6          6           0       -2.326870   -2.038719   -0.503493
      7          7           0       -1.872184   -0.778422   -0.621106
      8          6           0        0.780357    4.956421    1.783764
      9          6           0        2.076112    4.579228    1.032267
     10          6           0        1.929701    3.308907    0.239095
     11          6           0        0.821467    2.523785   -0.027421
     12          7           0        2.993868    2.651312   -0.399380
     13          6           0        2.534378    1.518410   -1.009235
     14          7           0        1.209151    1.412739   -0.804108
     15          6           0        2.962311   -2.925098    3.016510
     16          6           0        3.078592   -3.631982    1.649278
     17          6           0        2.303684   -2.934087    0.564029
     18          6           0        1.533318   -1.781543    0.577690
     19          7           0        2.239522   -3.393208   -0.761420
     20          6           0        1.461334   -2.548394   -1.502443
     21          7           0        1.017104   -1.554101   -0.708523
     22          1           0       -6.006754    1.376178    2.260367
     23          1           0       -5.036049    1.846414    0.863737
     24          1           0       -4.241634    1.338942    2.379888
     25          1           0       -5.995810   -0.486729    0.600152
     26          1           0       -5.226527   -0.983296    2.104387
     27          1           0       -2.707193    1.132084    0.037362
     28          1           0       -4.089823   -2.842641    0.357754
     29          1           0       -1.833439   -2.930418   -0.853013
     30          1           0       -0.049354    5.139330    1.089551
     31          1           0        0.937199    5.877094    2.354082
     32          1           0        0.485437    4.172436    2.491947
     33          1           0        2.364256    5.401349    0.361366
     34          1           0        2.897460    4.464171    1.754003
     35          1           0       -0.195560    2.683333    0.290179
     36          1           0        3.956918    2.971812   -0.408070
     37          1           0        3.152148    0.828208   -1.560255
     38          1           0        3.358453   -1.902905    2.975840
     39          1           0        1.922148   -2.887283    3.362561
     40          1           0        3.540379   -3.472701    3.767204
     41          1           0        2.722383   -4.668192    1.741729
     42          1           0        4.137395   -3.693144    1.358344
     43          1           0        1.325366   -1.125478    1.405969
     44          1           0        2.704518   -4.222967   -1.115927
     45          1           0        1.256280   -2.674119   -2.553984
     46          8           0       -1.103524    1.264708   -2.414000
     47          1           0       -1.989835    1.086241   -2.784511
     48          1           0       -0.682139    2.054670   -2.804330
     49         29           0       -0.132122   -0.003121   -1.155531
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1930893      0.1768913      0.1187266
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2226.9275385233 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13242 LenP2D=   52037.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.49D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000198    0.000041    0.000974 Ang=   0.11 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.59083930     A.U. after   15 cycles
            NFock= 15  Conv=0.83D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13242 LenP2D=   52037.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000061813   -0.000009324   -0.000046975
      3        6          -0.000203486    0.000025155    0.000076408
      4        6          -0.000003344   -0.000105454   -0.000158864
      5        7           0.000182209   -0.000033886   -0.000038163
      6        6          -0.000057921   -0.000085114   -0.000121992
      7        7          -0.000250785    0.000185869    0.000300580
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000061333   -0.000077444    0.000023451
     10        6           0.000260322    0.000260615   -0.000011658
     11        6          -0.000266985   -0.000048633   -0.000305394
     12        7           0.000012331   -0.000017745    0.000106552
     13        6          -0.000072113   -0.000008626   -0.000283953
     14        7           0.000095757   -0.000001445    0.000466870
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000084684    0.000012288   -0.000032880
     17        6          -0.000106356    0.000093417    0.000194588
     18        6           0.000071760   -0.000065752    0.000069178
     19        7          -0.000100662   -0.000069657   -0.000180503
     20        6           0.000251551    0.000102854    0.000076882
     21        7          -0.000032075    0.000128281   -0.000232213
     22        1           0.000022266    0.000012974    0.000019353
     23        1           0.000020835   -0.000054367   -0.000037510
     24        1           0.000012441    0.000004805    0.000027449
     25        1          -0.000000013    0.000043237   -0.000044767
     26        1          -0.000027625   -0.000007864    0.000019825
     27        1           0.000039213    0.000016090    0.000135316
     28        1           0.000018891    0.000031525    0.000027481
     29        1           0.000007117   -0.000010241   -0.000027609
     30        1          -0.000013329    0.000030711   -0.000026361
     31        1          -0.000022211    0.000015697    0.000016941
     32        1          -0.000007714    0.000044667   -0.000011056
     33        1          -0.000004827   -0.000049531   -0.000014098
     34        1          -0.000029172    0.000013081    0.000008976
     35        1           0.000060205   -0.000016708    0.000051138
     36        1           0.000001367   -0.000014970   -0.000025977
     37        1          -0.000016366   -0.000004383   -0.000006697
     38        1           0.000000725   -0.000015085    0.000007704
     39        1           0.000001095   -0.000012793    0.000021482
     40        1          -0.000005917   -0.000009649    0.000021527
     41        1          -0.000023669   -0.000018871    0.000031518
     42        1          -0.000001600   -0.000028344   -0.000023853
     43        1           0.000002193    0.000030616    0.000008970
     44        1          -0.000006405   -0.000011014    0.000030399
     45        1          -0.000031047    0.000027088    0.000001229
     46        8           0.000011618   -0.000212519    0.000002748
     47        1           0.000138809    0.000081588    0.000044839
     48        1           0.000093090    0.000078964    0.000006250
     49       29          -0.000130267   -0.000256100   -0.000180448
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000466870 RMS     0.000101689

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000247458 RMS     0.000051790
 Search for a local minimum.
 Step number  26 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   21   22   23   24   25
                                                     26
 DE= -2.42D-05 DEPred=-1.65D-05 R= 1.46D+00
 TightC=F SS=  1.41D+00  RLast= 1.07D-01 DXNew= 4.0447D+00 3.2026D-01
 Trust test= 1.46D+00 RLast= 1.07D-01 DXMaxT set to 2.41D+00
 ITU=  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0
     Eigenvalues ---    0.00096   0.00131   0.00228   0.00236   0.00242
     Eigenvalues ---    0.00258   0.00561   0.00809   0.01306   0.01381
     Eigenvalues ---    0.01460   0.01591   0.01626   0.01726   0.01839
     Eigenvalues ---    0.01852   0.01860   0.01865   0.01890   0.02039
     Eigenvalues ---    0.02043   0.02191   0.02209   0.02254   0.02283
     Eigenvalues ---    0.02321   0.02764   0.03656   0.03790   0.03891
     Eigenvalues ---    0.04010   0.04174   0.04213   0.04726   0.04917
     Eigenvalues ---    0.05274   0.05302   0.05318   0.05327   0.05360
     Eigenvalues ---    0.05408   0.05572   0.05610   0.05620   0.06215
     Eigenvalues ---    0.07923   0.08542   0.09391   0.09428   0.09456
     Eigenvalues ---    0.10277   0.10712   0.12663   0.12943   0.12997
     Eigenvalues ---    0.13536   0.13685   0.13883   0.14936   0.15617
     Eigenvalues ---    0.15903   0.15993   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16003   0.16004   0.16010
     Eigenvalues ---    0.16012   0.16022   0.16033   0.16062   0.16113
     Eigenvalues ---    0.16130   0.16259   0.16533   0.21804   0.22131
     Eigenvalues ---    0.22546   0.22794   0.22932   0.23419   0.23509
     Eigenvalues ---    0.23612   0.23849   0.24438   0.24724   0.25035
     Eigenvalues ---    0.27227   0.27265   0.28093   0.30544   0.31907
     Eigenvalues ---    0.32051   0.32292   0.33691   0.33720   0.33771
     Eigenvalues ---    0.33872   0.33901   0.33959   0.34025   0.34028
     Eigenvalues ---    0.34076   0.34099   0.34166   0.34239   0.34279
     Eigenvalues ---    0.34350   0.34476   0.36136   0.36204   0.36328
     Eigenvalues ---    0.36347   0.36368   0.36413   0.39251   0.39414
     Eigenvalues ---    0.40405   0.42606   0.42849   0.43035   0.45410
     Eigenvalues ---    0.45421   0.45539   0.45564   0.45580   0.47010
     Eigenvalues ---    0.47645   0.49405   0.49729   0.49894   0.53327
     Eigenvalues ---    0.54482   0.54679   0.603051000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    26   25   24   23   22
 RFO step:  Lambda=-2.44324417D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.29261   -0.06473   -0.35725   -0.07889    0.20826
 Iteration  1 RMS(Cart)=  0.00800269 RMS(Int)=  0.00002700
 Iteration  2 RMS(Cart)=  0.00004231 RMS(Int)=  0.00001362
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00001362
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20991   0.00001   0.00001   0.00000   0.00000  -5.20991
    Y1       -5.52915  -0.00006   0.00002   0.00000   0.00000  -5.52915
    Z1        5.76084   0.00001   0.00000   0.00000   0.00000   5.76084
    X8       -3.00087  -0.00003  -0.00001   0.00000   0.00000  -3.00087
    Y8        7.49961   0.00007  -0.00002   0.00000   0.00000   7.49961
    Z8        5.36566  -0.00009   0.00000   0.00000   0.00000   5.36566
   X15       10.88575  -0.00001   0.00000   0.00000   0.00000  10.88575
   Y15        0.42121  -0.00002   0.00000   0.00000   0.00000   0.42121
   Z15        4.21897   0.00006   0.00000   0.00000   0.00000   4.21897
    R1        2.91933  -0.00001  -0.00008  -0.00003  -0.00010   2.91922
    R2        2.06814  -0.00001  -0.00004   0.00001  -0.00003   2.06811
    R3        2.07356  -0.00001   0.00000  -0.00003  -0.00003   2.07353
    R4        2.07249   0.00002   0.00003   0.00007   0.00010   2.07259
    R5        2.84423  -0.00012  -0.00023  -0.00018  -0.00042   2.84381
    R6        2.07782  -0.00001   0.00007  -0.00002   0.00005   2.07787
    R7        2.07742   0.00000   0.00008  -0.00007   0.00001   2.07743
    R8        2.61591  -0.00004  -0.00019  -0.00004  -0.00025   2.61565
    R9        2.65297   0.00012   0.00040   0.00023   0.00064   2.65361
   R10        2.66507  -0.00005  -0.00024   0.00007  -0.00019   2.66488
   R11        2.03538   0.00002   0.00010  -0.00003   0.00007   2.03545
   R12        2.58104  -0.00005   0.00004  -0.00018  -0.00013   2.58092
   R13        1.91813  -0.00002  -0.00005  -0.00001  -0.00006   1.91807
   R14        2.54161   0.00007   0.00021   0.00004   0.00025   2.54186
   R15        2.03597   0.00002   0.00000   0.00009   0.00009   2.03606
   R16        3.73885   0.00002   0.00092   0.00015   0.00105   3.73990
   R17        2.91900   0.00004   0.00009   0.00022   0.00032   2.91932
   R18        2.07337   0.00001   0.00003   0.00001   0.00003   2.07341
   R19        2.06793   0.00003   0.00007   0.00003   0.00010   2.06804
   R20        2.07279  -0.00004  -0.00002  -0.00012  -0.00014   2.07265
   R21        2.84357   0.00004   0.00003   0.00000   0.00002   2.84359
   R22        2.07785  -0.00003  -0.00008  -0.00006  -0.00013   2.07772
   R23        2.07763  -0.00001   0.00008  -0.00012  -0.00004   2.07759
   R24        2.61550   0.00013   0.00002   0.00031   0.00030   2.61580
   R25        2.65406  -0.00001   0.00023  -0.00015   0.00010   2.65417
   R26        2.66442  -0.00009  -0.00045  -0.00003  -0.00050   2.66392
   R27        2.03588  -0.00001  -0.00007   0.00007   0.00000   2.03588
   R28        2.58176   0.00007   0.00020  -0.00003   0.00019   2.58195
   R29        1.91811  -0.00001  -0.00004   0.00003  -0.00001   1.91810
   R30        2.54199   0.00003   0.00012   0.00006   0.00017   2.54216
   R31        2.03674  -0.00001  -0.00004   0.00000  -0.00004   2.03670
   R32        3.74489   0.00007   0.00098   0.00044   0.00141   3.74629
   R33        2.91688  -0.00002  -0.00021  -0.00001  -0.00022   2.91666
   R34        2.07307  -0.00001  -0.00003  -0.00002  -0.00005   2.07303
   R35        2.07278   0.00002   0.00008   0.00003   0.00012   2.07290
   R36        2.06800   0.00000   0.00000   0.00000   0.00000   2.06800
   R37        2.84421   0.00003   0.00006   0.00002   0.00007   2.84429
   R38        2.07798   0.00000   0.00007   0.00000   0.00007   2.07805
   R39        2.07822  -0.00001   0.00003  -0.00005  -0.00002   2.07821
   R40        2.61985  -0.00004  -0.00002  -0.00001  -0.00003   2.61982
   R41        2.65352   0.00011  -0.00002   0.00020   0.00018   2.65370
   R42        2.65407   0.00013   0.00016   0.00034   0.00049   2.65456
   R43        2.03504   0.00002   0.00003   0.00004   0.00006   2.03511
   R44        2.58306  -0.00014  -0.00006  -0.00035  -0.00041   2.58265
   R45        1.91823  -0.00002  -0.00003  -0.00001  -0.00004   1.91819
   R46        2.54676   0.00001   0.00005   0.00000   0.00005   2.54681
   R47        2.03845   0.00000   0.00000   0.00000   0.00000   2.03845
   R48        3.74436   0.00009  -0.00035   0.00023  -0.00013   3.74424
   R49        1.84640  -0.00015  -0.00056   0.00002  -0.00054   1.84587
   R50        1.84572   0.00003   0.00004  -0.00003   0.00001   1.84572
   R51        3.84259  -0.00025  -0.00314  -0.00067  -0.00381   3.83878
    A1        1.91611   0.00002   0.00014   0.00013   0.00028   1.91639
    A2        1.94792  -0.00009   0.00020  -0.00074  -0.00055   1.94738
    A3        1.94411   0.00002  -0.00038   0.00040   0.00002   1.94412
    A4        1.87185   0.00003  -0.00039   0.00050   0.00011   1.87196
    A5        1.88014  -0.00002   0.00030  -0.00053  -0.00023   1.87991
    A6        1.90107   0.00005   0.00014   0.00025   0.00039   1.90145
    A7        1.96402  -0.00011  -0.00034  -0.00010  -0.00047   1.96354
    A8        1.91141   0.00004   0.00002   0.00015   0.00018   1.91160
    A9        1.90935   0.00001   0.00017  -0.00020  -0.00002   1.90933
   A10        1.91301   0.00000  -0.00055  -0.00010  -0.00064   1.91236
   A11        1.90551   0.00007   0.00047   0.00013   0.00061   1.90612
   A12        1.85748   0.00000   0.00027   0.00013   0.00039   1.85787
   A13        2.29168  -0.00009   0.00018  -0.00020  -0.00006   2.29162
   A14        2.16426   0.00008  -0.00032   0.00026  -0.00003   2.16424
   A15        1.82710   0.00000   0.00018  -0.00008   0.00010   1.82720
   A16        1.91004   0.00002   0.00004  -0.00004   0.00001   1.91004
   A17        2.23525  -0.00007   0.00020  -0.00043  -0.00024   2.23501
   A18        2.13784   0.00005  -0.00027   0.00049   0.00021   2.13805
   A19        1.91410  -0.00003  -0.00035   0.00014  -0.00022   1.91387
   A20        2.18306   0.00002   0.00003  -0.00001   0.00003   2.18309
   A21        2.18603   0.00002   0.00032  -0.00013   0.00019   2.18621
   A22        1.90592   0.00001   0.00014  -0.00011   0.00001   1.90593
   A23        2.17247   0.00000  -0.00010   0.00005  -0.00005   2.17242
   A24        2.20477   0.00000  -0.00003   0.00007   0.00004   2.20481
   A25        1.86757   0.00001  -0.00001   0.00012   0.00012   1.86768
   A26        2.06941   0.00015   0.00119   0.00052   0.00165   2.07105
   A27        2.32971  -0.00015  -0.00085  -0.00043  -0.00122   2.32849
   A28        1.94684  -0.00004  -0.00009  -0.00011  -0.00020   1.94663
   A29        1.91641   0.00001  -0.00013  -0.00006  -0.00019   1.91622
   A30        1.94456   0.00000  -0.00013   0.00011  -0.00001   1.94455
   A31        1.87327   0.00000  -0.00020   0.00006  -0.00014   1.87313
   A32        1.90111   0.00003   0.00037   0.00003   0.00040   1.90151
   A33        1.87904   0.00000   0.00018  -0.00002   0.00016   1.87920
   A34        1.96164   0.00008   0.00040   0.00007   0.00044   1.96208
   A35        1.91144  -0.00001  -0.00012  -0.00015  -0.00026   1.91118
   A36        1.91013  -0.00005  -0.00045   0.00022  -0.00022   1.90991
   A37        1.91248  -0.00006  -0.00018  -0.00026  -0.00043   1.91205
   A38        1.90749   0.00001   0.00006   0.00017   0.00024   1.90773
   A39        1.85774   0.00002   0.00028  -0.00005   0.00023   1.85797
   A40        2.28935  -0.00017  -0.00029  -0.00053  -0.00087   2.28847
   A41        2.16660   0.00019   0.00039   0.00039   0.00082   2.16742
   A42        1.82716  -0.00002  -0.00010   0.00016   0.00006   1.82721
   A43        1.91018   0.00000   0.00021  -0.00026  -0.00006   1.91013
   A44        2.23332   0.00000   0.00038  -0.00011   0.00027   2.23358
   A45        2.13964   0.00000  -0.00059   0.00035  -0.00024   2.13940
   A46        1.91384   0.00000  -0.00010  -0.00004  -0.00014   1.91370
   A47        2.18335   0.00003  -0.00008   0.00019   0.00010   2.18345
   A48        2.18600  -0.00002   0.00018  -0.00015   0.00003   2.18603
   A49        1.90542  -0.00001  -0.00004   0.00000  -0.00007   1.90535
   A50        2.17301   0.00001   0.00025  -0.00009   0.00018   2.17318
   A51        2.20476   0.00000  -0.00020   0.00008  -0.00011   2.20465
   A52        1.86815   0.00003   0.00004   0.00014   0.00021   1.86835
   A53        2.06529   0.00011   0.00027   0.00059   0.00084   2.06613
   A54        2.34044  -0.00013  -0.00060  -0.00026  -0.00075   2.33969
   A55        1.94624   0.00001   0.00013   0.00011   0.00024   1.94648
   A56        1.94623   0.00001  -0.00004   0.00008   0.00004   1.94628
   A57        1.91630   0.00002   0.00012  -0.00004   0.00008   1.91638
   A58        1.89865  -0.00001  -0.00022   0.00005  -0.00018   1.89847
   A59        1.87648  -0.00001   0.00016  -0.00003   0.00014   1.87662
   A60        1.87733  -0.00002  -0.00015  -0.00019  -0.00034   1.87699
   A61        1.96877   0.00000   0.00014   0.00016   0.00029   1.96906
   A62        1.90994  -0.00002  -0.00026  -0.00008  -0.00034   1.90960
   A63        1.90956   0.00003   0.00018   0.00022   0.00039   1.90996
   A64        1.90794   0.00000  -0.00006  -0.00031  -0.00037   1.90757
   A65        1.90787  -0.00001   0.00008  -0.00009  -0.00001   1.90786
   A66        1.85637   0.00000  -0.00008   0.00009   0.00002   1.85639
   A67        2.29758   0.00012   0.00037   0.00053   0.00089   2.29847
   A68        2.15620  -0.00011  -0.00030  -0.00057  -0.00086   2.15534
   A69        1.82940  -0.00001  -0.00007   0.00004  -0.00003   1.82937
   A70        1.90693  -0.00001   0.00021  -0.00018   0.00003   1.90696
   A71        2.24126   0.00000  -0.00005   0.00001  -0.00005   2.24121
   A72        2.13499   0.00001  -0.00016   0.00018   0.00002   2.13502
   A73        1.91310   0.00001  -0.00005   0.00006   0.00001   1.91310
   A74        2.18462  -0.00002   0.00001  -0.00011  -0.00010   2.18452
   A75        2.18545   0.00001   0.00005   0.00004   0.00009   2.18554
   A76        1.90105   0.00005   0.00025   0.00005   0.00030   1.90135
   A77        2.17082   0.00001   0.00000   0.00008   0.00008   2.17090
   A78        2.21130  -0.00006  -0.00025  -0.00013  -0.00037   2.21092
   A79        1.87430  -0.00004  -0.00034   0.00004  -0.00030   1.87400
   A80        2.14902  -0.00007  -0.00030  -0.00008  -0.00038   2.14864
   A81        2.25982   0.00011   0.00064   0.00005   0.00070   2.26051
   A82        1.96876   0.00011   0.00122   0.00039   0.00161   1.97037
   A83        2.15813  -0.00001  -0.00118  -0.00023  -0.00140   2.15674
   A84        2.14780  -0.00011  -0.00020  -0.00024  -0.00043   2.14737
   A85        2.54512  -0.00005  -0.00086  -0.00099  -0.00190   2.54322
   A86        1.71371   0.00013   0.00189   0.00094   0.00284   1.71655
   A87        1.56215  -0.00008  -0.00130  -0.00021  -0.00152   1.56063
   A88        1.69783  -0.00009  -0.00028   0.00049   0.00023   1.69805
   A89        1.55841   0.00008  -0.00042  -0.00004  -0.00047   1.55795
   A90        2.70158  -0.00004   0.00054  -0.00152  -0.00098   2.70060
    D1       -3.13136  -0.00002   0.00076   0.00141   0.00217  -3.12919
    D2        1.01951   0.00003   0.00168   0.00150   0.00318   1.02269
    D3       -1.01007   0.00000   0.00125   0.00137   0.00261  -1.00746
    D4        1.07874  -0.00001   0.00103   0.00117   0.00220   1.08093
    D5       -1.05357   0.00003   0.00195   0.00126   0.00320  -1.05037
    D6       -3.08316   0.00001   0.00152   0.00112   0.00264  -3.08052
    D7       -1.05036  -0.00002   0.00099   0.00108   0.00207  -1.04829
    D8        3.10052   0.00003   0.00190   0.00117   0.00308   3.10360
    D9        1.07093   0.00000   0.00147   0.00104   0.00252   1.07345
   D10       -0.18424   0.00001   0.00524   0.00466   0.00990  -0.17434
   D11        2.93600  -0.00001   0.00777   0.00308   0.01085   2.94685
   D12        1.94717  -0.00002   0.00464   0.00472   0.00936   1.95653
   D13       -1.21578  -0.00004   0.00718   0.00314   0.01031  -1.20547
   D14       -2.30771   0.00002   0.00492   0.00489   0.00982  -2.29789
   D15        0.81252   0.00000   0.00746   0.00331   0.01077   0.82329
   D16        3.11412   0.00000   0.00065   0.00103   0.00167   3.11578
   D17       -0.01595   0.00006   0.00400  -0.00032   0.00368  -0.01227
   D18       -0.00917   0.00001  -0.00152   0.00238   0.00085  -0.00832
   D19       -3.13923   0.00007   0.00183   0.00103   0.00286  -3.13637
   D20       -3.11387  -0.00002  -0.00089  -0.00087  -0.00175  -3.11563
   D21        0.02927   0.00000  -0.00179   0.00017  -0.00161   0.02766
   D22        0.01113  -0.00003   0.00108  -0.00210  -0.00101   0.01012
   D23       -3.12891  -0.00002   0.00018  -0.00105  -0.00087  -3.12978
   D24        0.00405   0.00001   0.00143  -0.00183  -0.00040   0.00365
   D25       -2.96916   0.00002  -0.00011  -0.00286  -0.00299  -2.97215
   D26        3.13488  -0.00004  -0.00170  -0.00059  -0.00228   3.13260
   D27        0.16167  -0.00004  -0.00324  -0.00162  -0.00487   0.15680
   D28       -0.00906   0.00004  -0.00022   0.00104   0.00081  -0.00826
   D29        3.12470   0.00003  -0.00027   0.00170   0.00141   3.12612
   D30        3.13097   0.00003   0.00067  -0.00001   0.00067   3.13164
   D31       -0.01845   0.00001   0.00062   0.00065   0.00127  -0.01717
   D32        0.00309  -0.00003  -0.00072   0.00047  -0.00025   0.00283
   D33        2.94041   0.00001   0.00148   0.00187   0.00333   2.94374
   D34       -3.13050  -0.00002  -0.00067  -0.00021  -0.00087  -3.13137
   D35       -0.19317   0.00002   0.00154   0.00119   0.00271  -0.19047
   D36        0.47060  -0.00004  -0.00562  -0.00374  -0.00937   0.46123
   D37        2.49676  -0.00003  -0.00369  -0.00204  -0.00574   2.49102
   D38       -1.06541  -0.00007  -0.00299  -0.00343  -0.00642  -1.07183
   D39       -2.44829  -0.00006  -0.00787  -0.00521  -0.01309  -2.46137
   D40       -0.42213  -0.00006  -0.00595  -0.00351  -0.00946  -0.43158
   D41        2.29889  -0.00009  -0.00524  -0.00490  -0.01014   2.28875
   D42       -1.07877   0.00001  -0.00113   0.00026  -0.00087  -1.07964
   D43        1.05129  -0.00001  -0.00117  -0.00014  -0.00131   1.04998
   D44        3.08165  -0.00003  -0.00115  -0.00016  -0.00131   3.08034
   D45        3.13005   0.00002  -0.00074   0.00029  -0.00045   3.12961
   D46       -1.02307   0.00000  -0.00079  -0.00010  -0.00089  -1.02396
   D47        1.00728  -0.00001  -0.00077  -0.00012  -0.00088   1.00640
   D48        1.04994   0.00002  -0.00080   0.00029  -0.00051   1.04943
   D49       -3.10319   0.00000  -0.00085  -0.00010  -0.00095  -3.10414
   D50       -1.07284  -0.00001  -0.00083  -0.00012  -0.00095  -1.07378
   D51        0.12832   0.00003  -0.00007   0.01151   0.01144   0.13975
   D52       -2.99718   0.00001   0.00085   0.00975   0.01060  -2.98658
   D53       -2.00115   0.00003  -0.00006   0.01184   0.01178  -1.98937
   D54        1.15654   0.00000   0.00086   0.01008   0.01094   1.16748
   D55        2.25259   0.00003  -0.00033   0.01195   0.01161   2.26421
   D56       -0.87290   0.00001   0.00059   0.01019   0.01077  -0.86213
   D57       -3.12274   0.00003  -0.00012   0.00121   0.00109  -3.12165
   D58        0.00933  -0.00006  -0.00002  -0.00184  -0.00187   0.00746
   D59        0.00508   0.00005  -0.00091   0.00272   0.00181   0.00689
   D60        3.13715  -0.00003  -0.00081  -0.00033  -0.00114   3.13601
   D61        3.12115   0.00001  -0.00040   0.00073   0.00032   3.12148
   D62       -0.02360  -0.00001  -0.00142  -0.00009  -0.00152  -0.02512
   D63       -0.00791   0.00000   0.00032  -0.00064  -0.00032  -0.00823
   D64        3.13052  -0.00003  -0.00071  -0.00145  -0.00216   3.12835
   D65       -0.00050  -0.00008   0.00118  -0.00386  -0.00268  -0.00317
   D66        3.01521  -0.00003   0.00003  -0.00073  -0.00071   3.01450
   D67       -3.13318   0.00000   0.00108  -0.00100   0.00009  -3.13309
   D68       -0.11747   0.00005  -0.00007   0.00213   0.00205  -0.11542
   D69        0.00795  -0.00005   0.00042  -0.00177  -0.00136   0.00659
   D70       -3.12993  -0.00002  -0.00062  -0.00053  -0.00115  -3.13108
   D71       -3.13047  -0.00002   0.00144  -0.00096   0.00049  -3.12999
   D72        0.01483   0.00000   0.00040   0.00029   0.00069   0.01552
   D73       -0.00454   0.00008  -0.00097   0.00340   0.00243  -0.00211
   D74       -2.99164  -0.00001   0.00038  -0.00054  -0.00017  -2.99180
   D75        3.13325   0.00005   0.00010   0.00213   0.00223   3.13548
   D76        0.14615  -0.00004   0.00145  -0.00182  -0.00037   0.14578
   D77       -0.28517   0.00001   0.00272  -0.00083   0.00189  -0.28328
   D78       -2.31571  -0.00005   0.00019  -0.00266  -0.00246  -2.31817
   D79        1.25198  -0.00001  -0.00018  -0.00119  -0.00137   1.25061
   D80        2.68848   0.00010   0.00125   0.00342   0.00466   2.69314
   D81        0.65794   0.00004  -0.00128   0.00159   0.00031   0.65825
   D82       -2.05755   0.00008  -0.00165   0.00306   0.00140  -2.05615
   D83       -1.06573   0.00000   0.00083  -0.00011   0.00073  -1.06501
   D84        3.08945   0.00001   0.00101   0.00023   0.00124   3.09070
   D85        1.06191   0.00000   0.00115   0.00004   0.00119   1.06310
   D86        1.06057   0.00000   0.00061   0.00009   0.00070   1.06127
   D87       -1.06743   0.00001   0.00079   0.00043   0.00122  -1.06621
   D88       -3.09497   0.00000   0.00093   0.00024   0.00116  -3.09381
   D89        3.13954  -0.00001   0.00047  -0.00012   0.00035   3.13989
   D90        1.01154   0.00000   0.00065   0.00022   0.00087   1.01241
   D91       -1.01600  -0.00001   0.00079   0.00003   0.00082  -1.01518
   D92        0.01537  -0.00001  -0.00455  -0.00291  -0.00746   0.00791
   D93       -3.12710   0.00001  -0.00392  -0.00205  -0.00598  -3.13307
   D94        2.14450  -0.00003  -0.00484  -0.00313  -0.00797   2.13654
   D95       -0.99797  -0.00002  -0.00421  -0.00227  -0.00648  -1.00445
   D96       -2.11323  -0.00003  -0.00492  -0.00324  -0.00816  -2.12138
   D97        1.02749  -0.00002  -0.00429  -0.00238  -0.00667   1.02082
   D98       -3.14120   0.00004   0.00051   0.00034   0.00086  -3.14034
   D99       -0.00083   0.00001   0.00078   0.00073   0.00151   0.00068
   D100       0.00115   0.00003  -0.00003  -0.00040  -0.00043   0.00073
   D101       3.14153  -0.00001   0.00024  -0.00001   0.00022  -3.14144
   D102       3.14076  -0.00001  -0.00022   0.00022   0.00000   3.14077
   D103      -0.00640  -0.00001  -0.00033  -0.00022  -0.00055  -0.00694
   D104      -0.00151   0.00000   0.00027   0.00088   0.00115  -0.00036
   D105       3.13451   0.00001   0.00016   0.00045   0.00060   3.13512
   D106      -0.00040  -0.00005  -0.00022  -0.00022  -0.00045  -0.00085
   D107      -3.13236  -0.00007  -0.00130  -0.00163  -0.00293  -3.13529
   D108      -3.14086  -0.00001  -0.00047  -0.00058  -0.00105   3.14127
   D109       0.01036  -0.00004  -0.00155  -0.00199  -0.00353   0.00683
   D110       0.00132  -0.00003  -0.00042  -0.00106  -0.00148  -0.00016
   D111       3.13562   0.00001  -0.00008  -0.00036  -0.00044   3.13517
   D112      -3.13470  -0.00003  -0.00031  -0.00062  -0.00093  -3.13563
   D113      -0.00040   0.00000   0.00003   0.00007   0.00011  -0.00029
   D114      -0.00056   0.00005   0.00039   0.00078   0.00117   0.00061
   D115       3.13058   0.00007   0.00155   0.00231   0.00386   3.13444
   D116      -3.13465   0.00001   0.00004   0.00006   0.00010  -3.13454
   D117      -0.00351   0.00004   0.00120   0.00159   0.00279  -0.00071
   D118      -1.49179   0.00010   0.00268   0.00525   0.00795  -1.48384
   D119       1.11626   0.00006   0.00251   0.00484   0.00733   1.12360
   D120       2.93146   0.00003   0.00124   0.00483   0.00606   2.93752
   D121       1.66171   0.00006   0.00135   0.00350   0.00488   1.66659
   D122      -2.01342   0.00003   0.00118   0.00310   0.00427  -2.00915
   D123      -0.19823   0.00000  -0.00009   0.00309   0.00299  -0.19523
   D124      -0.41380  -0.00007  -0.00111  -0.00422  -0.00536  -0.41916
   D125      -2.95928  -0.00002  -0.00031  -0.00324  -0.00353  -2.96281
   D126       1.47853   0.00005   0.00097  -0.00345  -0.00248   1.47605
   D127       2.87761  -0.00004  -0.00005  -0.00359  -0.00366   2.87395
   D128       0.33213   0.00001   0.00075  -0.00261  -0.00183   0.33030
   D129      -1.51325   0.00007   0.00203  -0.00281  -0.00078  -1.51403
         Item               Value     Threshold  Converged?
 Maximum Force            0.000247     0.000450     YES
 RMS     Force            0.000052     0.000300     YES
 Maximum Displacement     0.043162     0.001800     NO 
 RMS     Displacement     0.008004     0.001200     NO 
 Predicted change in Energy=-7.094473D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756964   -2.925901    3.048503
      2          6           0       -1.839947   -3.939293    2.328448
      3          6           0       -0.937638   -3.283166    1.318501
      4          6           0       -0.919171   -1.995920    0.810059
      5          7           0        0.140285   -3.929080    0.691816
      6          6           0        0.777374   -3.055297   -0.142407
      7          7           0        0.153686   -1.864455   -0.095667
      8          6           0       -1.587995    3.968625    2.839382
      9          6           0       -0.665248    4.668724    1.817166
     10          6           0       -0.050398    3.701283    0.842320
     11          6           0       -0.284571    2.354222    0.626296
     12          7           0        0.959795    4.038550   -0.073349
     13          6           0        1.315170    2.932933   -0.793152
     14          7           0        0.571837    1.886311   -0.390975
     15          6           0        5.760490    0.222896    2.232582
     16          6           0        6.001552   -0.171420    0.759973
     17          6           0        4.727538   -0.260623   -0.036489
     18          6           0        3.403634   -0.046252    0.314626
     19          7           0        4.686275   -0.611571   -1.395580
     20          6           0        3.391071   -0.605843   -1.831730
     21          7           0        2.585790   -0.264103   -0.806513
     22          1           0       -3.383164   -3.446776    3.779437
     23          1           0       -3.430108   -2.420037    2.344963
     24          1           0       -2.172597   -2.170569    3.587840
     25          1           0       -2.455216   -4.703085    1.831354
     26          1           0       -1.226648   -4.468776    3.071443
     27          1           0       -1.583640   -1.180652    1.042423
     28          1           0        0.403572   -4.898565    0.836739
     29          1           0        1.646072   -3.298126   -0.731704
     30          1           0       -2.434389    3.474834    2.345789
     31          1           0       -2.001108    4.707753    3.532670
     32          1           0       -1.039042    3.226690    3.431964
     33          1           0       -1.236954    5.430793    1.268288
     34          1           0        0.133263    5.203252    2.351362
     35          1           0       -0.987204    1.713884    1.133190
     36          1           0        1.360598    4.964312   -0.185470
     37          1           0        2.076213    2.919658   -1.556194
     38          1           0        5.287260    1.209312    2.312836
     39          1           0        5.131830   -0.513287    2.748409
     40          1           0        6.715646    0.271437    2.764466
     41          1           0        6.522762   -1.138940    0.721310
     42          1           0        6.673564    0.561512    0.290250
     43          1           0        3.003461    0.240968    1.272306
     44          1           0        5.495703   -0.830364   -1.967685
     45          1           0        3.087124   -0.835291   -2.840969
     46          8           0       -1.234463    0.083936   -1.591774
     47          1           0       -1.777900   -0.689570   -1.837707
     48          1           0       -1.617601    0.929490   -1.895439
     49         29           0        0.615398   -0.060084   -0.764830
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544786   0.000000
     3  C    2.535841   1.504878   0.000000
     4  C    3.041871   2.632495   1.384144   0.000000
     5  N    3.867092   2.569045   1.404229   2.207609   0.000000
     6  C    4.763423   3.706339   2.264386   2.215341   1.365763
     7  N    4.414109   3.762427   2.281140   1.410193   2.209748
     8  C    6.996050   7.928411   7.438045   6.335714   8.364971
     9  C    7.973067   8.702833   7.972165   6.745089   8.708475
    10  C    7.490816   7.986832   7.056662   5.763154   7.634229
    11  C    6.313440   6.702601   5.717149   4.400026   6.297991
    12  N    8.489043   8.789378   7.690580   6.381674   8.046130
    13  C    8.103489   8.180871   6.940757   5.644127   7.118477
    14  N    6.787365   6.866559   5.650161   4.328662   5.931058
    15  C    9.117438   8.666005   7.615309   7.180849   7.155387
    16  C    9.462354   8.840028   7.625437   7.157354   6.962694
    17  C    8.522831   7.890336   6.562468   5.967681   5.918690
    18  C    7.329354   6.834207   5.507452   4.767946   5.086066
    19  N    8.972614   8.217889   6.792058   6.180800   6.002425
    20  C    8.185212   7.468770   5.985795   5.243048   5.289593
    21  N    7.105726   6.551500   5.103428   4.230514   4.653766
    22  H    1.094395   2.174733   3.473265   4.122311   4.709641
    23  H    1.097265   2.199324   2.830374   2.973316   4.214002
    24  H    1.096766   2.196613   2.812987   3.052482   4.102286
    25  H    2.175060   1.099562   2.140614   3.275854   2.938411
    26  H    2.173213   1.099331   2.135884   3.365028   2.796856
    27  H    2.906363   3.054449   2.216778   1.077114   3.263235
    28  H    4.332700   2.859856   2.154171   3.189938   1.014999
    29  H    5.815087   4.682729   3.298352   3.263931   2.166080
    30  H    6.447268   7.437939   6.997581   5.880774   8.011399
    31  H    7.686248   8.731983   8.359922   7.315903   9.340819
    32  H    6.399428   7.294554   6.845088   5.845034   7.752695
    33  H    8.678360   9.449130   8.719242   7.447619   9.478203
    34  H    8.655781   9.353086   8.615853   7.437158   9.281898
    35  H    5.322413   5.840739   5.000730   3.724472   5.771402
    36  H    9.469339   9.789661   8.692797   7.391432   9.019491
    37  H    8.873184   8.801816   7.471425   6.223696   7.463684
    38  H    9.074731   8.792352   7.740828   7.145043   7.451317
    39  H    8.254927   7.779431   6.823145   6.524569   6.388484
    40  H   10.001699   9.545602   8.561470   8.200673   8.073140
    41  H    9.732542   8.964361   7.785365   7.491639   6.965756
    42  H   10.426163   9.843341   8.588903   8.028716   7.937909
    43  H    6.809290   6.484491   5.287146   4.539205   5.091566
    44  H    9.882304   9.051738   7.629098   7.086959   6.734648
    45  H    8.556279   7.786767   6.284266   5.543236   5.544002
    46  O    5.736663   5.649879   4.460402   3.192807   4.817573
    47  H    5.462124   5.284071   4.170663   3.074839   4.535675
    48  H    6.372187   6.449474   5.342119   4.045436   5.778387
    49  Cu   5.841852   5.535824   4.140102   2.929614   4.161331
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.345093   0.000000
     8  C    7.988837   6.758164   0.000000
     9  C    8.098246   6.856531   1.544839   0.000000
    10  C    6.877955   5.647912   2.534548   1.504762   0.000000
    11  C    5.566105   4.302387   3.033638   2.630590   1.384224
    12  N    7.096528   5.957833   3.870417   2.571368   1.404524
    13  C    6.047445   4.985024   4.764066   3.707936   2.264929
    14  N    4.952123   3.785539   4.408641   3.761395   2.280859
    15  C    6.420169   6.419815   8.270364   7.824837   6.913641
    16  C    6.035153   6.147848   8.891858   8.306075   7.185451
    17  C    4.839960   4.847257   8.126692   7.537682   6.268786
    18  C    4.020009   3.746514   6.885491   6.406593   5.123751
    19  N    4.777211   4.878920   8.847574   8.175699   6.785645
    20  C    3.960436   3.883128   8.218038   7.588757   6.127446
    21  N    3.391485   2.996925   6.973451   6.464188   5.039090
    22  H    5.730986   5.479916   7.687295   8.780599   8.415982
    23  H    4.928841   4.371375   6.667296   7.627159   7.151989
    24  H    4.837336   4.367325   6.212218   7.223803   6.820577
    25  H    4.130445   4.310174   8.773069   9.541226   8.797428
    26  H    4.042630   4.326475   8.448323   9.240254   8.549995
    27  H    3.239213   2.186581   5.453818   5.971504   5.120953
    28  H    2.120399   3.183967   9.306125   9.676602   8.611824
    29  H    1.077438   2.164988   8.718802   8.678112   7.372061
    30  H    7.690848   6.416139   1.097200   2.198789   2.827563
    31  H    9.027242   7.810370   1.094359   2.174626   3.472209
    32  H    7.452440   6.307657   1.096800   2.196988   2.812279
    33  H    8.835230   7.550821   2.174742   1.099483   2.140226
    34  H    8.650861   7.479361   2.173752   1.099412   2.137019
    35  H    5.242706   3.951737   2.890657   3.050010   2.216296
    36  H    8.040904   6.935183   4.339969   2.863910   2.154647
    37  H    6.275815   5.358823   5.817890   4.685552   3.299436
    38  H    6.674892   6.450001   7.426991   6.902578   6.071485
    39  H    5.812049   5.890359   8.077862   7.831128   6.946313
    40  H    7.401361   7.470054   9.089843   8.643559   7.825460
    41  H    6.117836   6.462117   9.816202   9.305770   8.163873
    42  H    6.930624   6.967285   9.293000   8.547446   7.441412
    43  H    4.221639   3.798075   6.118220   5.775926   4.635162
    44  H    5.526716   5.754211   9.814120   9.084183   7.693580
    45  H    4.188748   4.147400   8.786395   8.128512   6.632584
    46  O    4.000366   2.821617   5.903469   5.741530   4.517967
    47  H    3.872999   2.854134   6.603788   6.580837   5.426454
    48  H    4.968657   3.766002   5.626344   5.354651   4.199320
    49  Cu   3.063485   1.979068   5.837446   5.537905   4.144165
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207920   0.000000
    13  C    2.215606   1.366307   0.000000
    14  N    1.409687   2.209871   1.345254   0.000000
    15  C    6.607985   6.551581   6.021648   6.047489   0.000000
    16  C    6.775846   6.620996   5.831928   5.919522   1.543429
    17  C    5.691918   5.716654   4.734511   4.690931   2.539580
    18  C    4.411607   4.775823   3.803209   3.500250   3.050536
    19  N    6.131331   6.103980   4.928568   4.917036   3.874769
    20  C    5.321111   5.529321   4.232133   4.029229   4.776985
    21  N    4.140959   4.657705   3.440305   2.975392   4.421763
    22  H    7.293501   9.472875   9.147875   7.840676   9.973248
    23  H    5.970073   8.175135   7.811512   6.484255   9.563724
    24  H    5.727925   7.859348   7.576500   6.310402   8.396385
    25  H    7.481274   9.576345   8.911376   7.584322   9.587705
    26  H    7.308868   9.329783   8.728186   7.457213   8.457870
    27  H    3.788941   5.912197   5.356679   4.013349   7.571174
    28  H    7.288398   9.000537   8.051082   6.897111   7.541506
    29  H    6.125405   7.398055   6.240142   5.305513   6.173574
    30  H    2.972229   4.206006   4.919939   4.364708   8.817253
    31  H    4.114926   4.713614   5.732401   5.474995   9.057957
    32  H    3.033513   4.116028   4.845639   4.359635   7.529604
    33  H    3.283972   2.926438   4.123369   4.311407   8.775892
    34  H    3.356696   2.814056   4.054531   4.326067   7.515567
    35  H    1.077343   3.263528   3.240031   2.187103   6.997363
    36  H    3.190316   1.015012   2.120812   3.184096   6.905582
    37  H    3.264396   2.167288   1.077773   2.165337   5.933064
    38  H    5.933004   5.694333   5.328746   5.477604   1.096998
    39  H    6.485628   6.788771   6.243875   6.033849   1.096931
    40  H    7.610046   7.441381   6.993236   7.093025   1.094339
    41  H    7.651862   7.640974   6.781796   6.767778   2.172464
    42  H    7.193218   6.698444   5.959009   6.280942   2.172790
    43  H    3.961606   4.517631   3.789871   3.374382   2.919532
    44  H    7.090972   6.918763   5.746197   5.840444   4.338400
    45  H    5.793380   5.994963   4.640355   4.442551   5.831601
    46  O    3.313055   4.770677   3.905792   2.820141   7.973354
    47  H    4.191183   5.741346   4.876547   3.774846   8.615519
    48  H    3.188414   4.430489   3.718866   2.823572   8.483871
    49  Cu   2.928148   4.170798   3.073864   1.982453   5.961253
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505132   0.000000
    18  C    2.638784   1.386347   0.000000
    19  N    2.563220   1.404277   2.211234   0.000000
    20  C    3.704087   2.264555   2.218140   1.366679   0.000000
    21  N    3.758976   2.275968   1.404734   2.209020   1.347715
    22  H   10.388360   9.512957   8.344406   9.996751   9.243720
    23  H    9.824698   8.768213   7.513798   9.117998   8.201497
    24  H    8.877509   8.024682   6.805955   8.620272   7.923038
    25  H    9.654055   8.649639   7.636274   8.840502   8.024005
    26  H    8.721068   7.925914   6.971246   8.354339   7.764450
    27  H    7.657249   6.468498   5.166183   6.751262   5.773986
    28  H    7.327290   6.400759   5.728692   6.457794   5.871400
    29  H    5.565213   4.382371   3.841681   4.111100   3.391676
    30  H    9.326043   8.421524   7.113802   9.022217   8.248610
    31  H    9.774291   9.093862   7.884644   9.864277   9.278292
    32  H    8.261759   7.579246   6.337770   8.415265   7.875322
    33  H    9.167286   8.346845   7.241723   8.870794   8.213994
    34  H    8.115198   7.527491   6.511598   8.281404   7.864932
    35  H    7.248198   6.158336   4.800790   6.632555   5.774182
    36  H    6.986277   6.217590   5.434137   6.604163   6.153017
    37  H    5.507057   4.410579   3.749485   4.394064   3.772788
    38  H    2.197275   2.827248   3.019492   4.174824   4.905890
    39  H    2.197082   2.825411   3.021271   4.169031   4.900661
    40  H    2.173487   3.475775   4.131836   4.712116   5.739986
    41  H    1.099659   2.137412   3.329912   2.851671   4.075499
    42  H    1.099740   2.137682   3.326021   2.857878   4.079250
    43  H    3.069381   2.221931   1.076933   3.267461   3.240736
    44  H    2.851352   2.155040   3.193826   1.015060   2.120935
    45  H    4.679894   3.299441   3.268110   2.167137   1.078700
    46  O    7.612873   6.171149   5.016299   5.964676   4.682834
    47  H    8.218047   6.763808   5.647538   6.479746   5.169653
    48  H    8.143385   6.718099   5.572187   6.508731   5.239094
    49  Cu   5.598936   4.180956   2.989930   4.156203   3.023325
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.172439   0.000000
    23  H    7.125369   1.764685   0.000000
    24  H    6.751830   1.769431   1.785584   0.000000
    25  H    7.216276   2.496883   2.535058   3.094956   0.000000
    26  H    6.874045   2.489238   3.095212   2.538354   1.761278
    27  H    4.652179   3.983071   2.577233   2.793915   3.713434
    28  H    5.379646   5.010642   4.807800   4.652652   3.033173
    29  H    3.177099   6.757640   6.000377   5.874698   5.036242
    30  H    7.008484   7.131914   5.978374   5.786346   8.194109
    31  H    8.036635   8.274498   7.366008   6.880681   9.574161
    32  H    6.579493   7.081723   6.227704   5.517214   8.212724
    33  H    7.165892   9.472239   8.222207   8.002278  10.222362
    34  H    6.773406   9.446039   8.414998   7.824264  10.252129
    35  H    4.521191   6.275003   4.952320   4.745466   6.619666
    36  H    5.405841  10.438878   9.158743   8.810669  10.587095
    37  H    3.310291   9.940082   8.605285   8.391894   9.492920
    38  H    4.381693   9.950193   9.442760   8.288468   9.753676
    39  H    4.379712   9.064960   8.780959   7.536968   8.715426
    40  H    5.485836  10.809312  10.505062   9.254307  10.474792
    41  H    4.312694  10.620999  10.165484   9.213606   9.723138
    42  H    4.312125  11.374470  10.732924   9.828171  10.650146
    43  H    2.179686   7.789361   7.044313   6.161882   7.386024
    44  H    3.183797  10.895380  10.039726   9.563621   9.625371
    45  H    2.171775   9.618434   8.478185   8.412921   8.216323
    46  O    3.915622   6.777371   5.156417   5.726369   6.010292
    47  H    4.504018   6.459982   4.818614   5.637882   5.479879
    48  H    4.503213   7.380592   5.699608   6.323349   6.805622
    49  Cu   1.981365   6.936032   5.621949   5.583261   6.142173
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.880222   0.000000
    28  H    2.799327   4.220687   0.000000
    29  H    4.907837   4.249972   2.562269   0.000000
    30  H    8.067598   4.908776   8.969117   8.484934   0.000000
    31  H    9.220694   6.406943  10.263132   9.776548   1.765363
    32  H    7.706190   5.042931   8.650786   8.192630   1.785594
    33  H   10.062452   6.624379  10.467721   9.407753   2.533897
    34  H    9.793671   6.739088  10.218309   9.168822   3.095206
    35  H    6.483783   2.956740   6.763625   5.960890   2.581799
    36  H   10.309436   6.923644   9.961785   8.285394   4.798723
    37  H    9.322707   6.079463   8.345565   6.286942   5.989926
    38  H    8.674512   7.384791   7.958356   6.545569   8.047207
    39  H    7.495363   6.960840   6.726184   5.658358   8.562410
    40  H    9.254398   8.599543   8.383754   7.117975   9.703616
    41  H    8.755814   8.112866   7.182798   5.527697  10.205703
    42  H    9.769963   8.472444   8.332100   6.420036   9.780976
    43  H    6.581216   4.807842   5.776152   4.287627   6.417200
    44  H    9.155372   7.700684   7.095410   4.736787  10.001356
    45  H    8.171135   6.084081   6.102228   3.548406   8.715890
    46  O    6.517119   2.942805   5.779805   4.524991   5.333143
    47  H    6.219809   2.928147   5.443080   4.444253   5.939266
    48  H    7.346022   3.617304   6.746567   5.466130   5.013375
    49  Cu   6.127534   3.059019   5.101057   3.398279   5.610062
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768972   0.000000
    33  H    2.496827   3.094953   0.000000
    34  H    2.489287   2.539448   1.761340   0.000000
    35  H    3.968471   2.752387   3.727739   3.862005   0.000000
    36  H    5.019110   4.675835   3.013021   2.828244   4.220939
    37  H    6.761536   5.889041   5.025990   4.925328   4.251023
    38  H    8.176026   6.733822   7.840749   6.520485   6.404300
    39  H    8.874296   7.248057   8.836529   7.604087   6.709083
    40  H    9.810853   8.325518   9.596944   8.235363   8.004724
    41  H   10.711859   9.142606  10.182031   9.149107   8.044118
    42  H   10.146652   8.744017   9.340383   8.280668   7.792681
    43  H    7.078639   5.469963   6.701896   5.833237   4.256083
    44  H   10.822514   9.397807   9.746910   9.155023   7.623431
    45  H    9.860970   8.536664   8.651442   8.494092   6.236376
    46  O    6.944592   5.929000   6.063732   6.605028   3.184854
    47  H    7.617209   6.607000   6.884670   7.478382   3.902310
    48  H    6.624705   5.830359   5.515051   6.274224   3.191437
    49  Cu   6.931586   5.581500   6.141214   6.135619   3.052503
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563513   0.000000
    38  H    5.979987   5.310886   0.000000
    39  H    7.268695   6.296945   1.783600   0.000000
    40  H    7.707252   6.870627   1.767445   1.767632   0.000000
    41  H    8.044866   6.436695   3.094141   2.536782   2.490152
    42  H    6.916543   5.486880   2.536205   3.094298   2.491517
    43  H    5.209039   4.004445   2.690006   2.697728   4.000973
    44  H    7.338504   5.091650   4.746218   4.740725   5.009539
    45  H    6.608174   4.095391   5.965125   5.960340   6.768451
    46  O    5.703517   4.359261   7.684096   7.728101   9.067315
    47  H    6.674312   5.287718   8.411257   8.295052   9.707927
    48  H    5.298439   4.209527   8.091044   8.318759   9.570306
    49  Cu   5.112293   3.411613   5.736698   5.739895   7.055414
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760707   0.000000
    43  H    3.820107   3.812720   0.000000
    44  H    2.894955   2.902231   4.225702   0.000000
    45  H    4.958391   4.961668   4.252571   2.562011   0.000000
    46  O    8.186594   8.142910   5.117383   6.802380   4.591468
    47  H    8.697786   8.804581   5.779229   7.276126   4.969530
    48  H    8.797232   8.582311   5.644722   7.328124   5.113015
    49  Cu   6.186234   6.180692   3.153316   5.085034   3.319749
                   46         47         48         49
    46  O    0.000000
    47  H    0.976790   0.000000
    48  H    0.976714   1.628001   0.000000
    49  Cu   2.031394   2.697256   2.691434   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.090457    1.150760    1.706182
      2          6           0       -5.113091   -0.320132    1.234664
      3          6           0       -3.868955   -0.701936    0.479014
      4          6           0       -2.824940    0.064827   -0.008799
      5          7           0       -3.531324   -2.021572    0.137804
      6          6           0       -2.330673   -2.034983   -0.513015
      7          7           0       -1.872159   -0.775110   -0.621465
      8          6           0        0.782688    4.951177    1.793945
      9          6           0        2.074638    4.582374    1.031464
     10          6           0        1.930099    3.311737    0.238432
     11          6           0        0.821835    2.526707   -0.029067
     12          7           0        2.994762    2.654101   -0.399295
     13          6           0        2.535522    1.521059   -1.009303
     14          7           0        1.210378    1.414675   -0.803428
     15          6           0        2.954034   -2.934327    3.019919
     16          6           0        3.068985   -3.640560    1.652368
     17          6           0        2.300369   -2.937529    0.565906
     18          6           0        1.530024   -1.784989    0.579224
     19          7           0        2.242844   -3.392559   -0.761360
     20          6           0        1.469775   -2.544715   -1.503882
     21          7           0        1.020674   -1.553169   -0.709225
     22          1           0       -6.007107    1.376785    2.259687
     23          1           0       -5.042500    1.845601    0.858310
     24          1           0       -4.241634    1.343939    2.373321
     25          1           0       -5.995501   -0.489352    0.600824
     26          1           0       -5.224318   -0.981164    2.105981
     27          1           0       -2.700514    1.132976    0.052459
     28          1           0       -4.095762   -2.839813    0.343024
     29          1           0       -1.840217   -2.925597   -0.869568
     30          1           0       -0.053475    5.130263    1.106482
     31          1           0        0.938925    5.872237    2.363909
     32          1           0        0.498163    4.164758    2.503565
     33          1           0        2.351712    5.406582    0.358580
     34          1           0        2.902523    4.472385    1.746457
     35          1           0       -0.195324    2.685603    0.288433
     36          1           0        3.957546    2.975362   -0.408725
     37          1           0        3.153232    0.831180   -1.560751
     38          1           0        3.355367   -1.914119    2.981053
     39          1           0        1.913453   -2.891472    3.364320
     40          1           0        3.527725   -3.485667    3.771238
     41          1           0        2.706082   -4.674612    1.743390
     42          1           0        4.127913   -3.708148    1.363348
     43          1           0        1.318107   -1.131369    1.408474
     44          1           0        2.709185   -4.221524   -1.115887
     45          1           0        1.270540   -2.666709   -2.556980
     46          8           0       -1.099937    1.262904   -2.413585
     47          1           0       -1.984405    1.081486   -2.786306
     48          1           0       -0.678739    2.053786   -2.802260
     49         29           0       -0.129891   -0.003035   -1.155422
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1928929      0.1768673      0.1186962
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2226.6365347707 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13241 LenP2D=   52028.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.49D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000345    0.000434    0.000244 Ang=  -0.07 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.59084740     A.U. after   15 cycles
            NFock= 15  Conv=0.35D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13241 LenP2D=   52028.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000005437    0.000003109    0.000008196
      3        6           0.000060482   -0.000141989    0.000033168
      4        6           0.000019168    0.000017822   -0.000132689
      5        7          -0.000057709    0.000079553   -0.000011880
      6        6          -0.000073969   -0.000019912   -0.000071999
      7        7           0.000111404    0.000102740    0.000173668
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000020726   -0.000025216    0.000044994
     10        6           0.000115767    0.000092227   -0.000036739
     11        6          -0.000003731   -0.000006583   -0.000030380
     12        7          -0.000164817   -0.000073037    0.000065026
     13        6          -0.000018504   -0.000071283   -0.000080257
     14        7           0.000049549    0.000008668    0.000036090
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000052680   -0.000018495   -0.000032313
     17        6          -0.000077848   -0.000034495    0.000136995
     18        6           0.000029041   -0.000044468    0.000025093
     19        7          -0.000042815    0.000092777   -0.000129370
     20        6           0.000030420   -0.000091838    0.000026422
     21        7           0.000081859    0.000139234   -0.000047461
     22        1           0.000022697   -0.000004810    0.000015699
     23        1           0.000021203   -0.000001537   -0.000011056
     24        1          -0.000007396   -0.000007190    0.000017958
     25        1          -0.000013594    0.000026155    0.000026066
     26        1          -0.000006713   -0.000021780   -0.000014266
     27        1          -0.000006603   -0.000032998    0.000025153
     28        1           0.000003120   -0.000004361    0.000003902
     29        1           0.000008101    0.000013061    0.000003926
     30        1          -0.000004763    0.000004397    0.000006393
     31        1          -0.000013516   -0.000003114   -0.000009155
     32        1          -0.000005099    0.000003823   -0.000008852
     33        1          -0.000015549    0.000030233   -0.000000632
     34        1          -0.000022443    0.000016684   -0.000019563
     35        1           0.000049963    0.000017633    0.000071370
     36        1           0.000028635   -0.000015688    0.000006382
     37        1           0.000035585    0.000001684    0.000029410
     38        1           0.000006158   -0.000000881   -0.000009383
     39        1           0.000009287    0.000000813   -0.000006582
     40        1           0.000000877    0.000001200    0.000011690
     41        1          -0.000011330   -0.000002329    0.000015589
     42        1          -0.000014921   -0.000012022   -0.000001561
     43        1           0.000005232    0.000012838   -0.000003195
     44        1           0.000007923    0.000016002    0.000008751
     45        1          -0.000011648    0.000007648   -0.000002670
     46        8           0.000100464    0.000042153   -0.000033988
     47        1          -0.000113338   -0.000019524    0.000006353
     48        1           0.000004412   -0.000019932   -0.000028946
     49       29          -0.000104183   -0.000094010   -0.000072081
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000173668 RMS     0.000050216

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000111285 RMS     0.000026009
 Search for a local minimum.
 Step number  27 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   22   23   24   25   26
                                                     27
 DE= -8.10D-06 DEPred=-7.09D-06 R= 1.14D+00
 TightC=F SS=  1.41D+00  RLast= 5.33D-02 DXNew= 4.0447D+00 1.5983D-01
 Trust test= 1.14D+00 RLast= 5.33D-02 DXMaxT set to 2.41D+00
 ITU=  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0
     Eigenvalues ---    0.00115   0.00130   0.00218   0.00232   0.00242
     Eigenvalues ---    0.00254   0.00465   0.00787   0.01285   0.01382
     Eigenvalues ---    0.01390   0.01534   0.01596   0.01701   0.01831
     Eigenvalues ---    0.01854   0.01858   0.01866   0.01901   0.02044
     Eigenvalues ---    0.02057   0.02188   0.02222   0.02257   0.02279
     Eigenvalues ---    0.02417   0.02799   0.03688   0.03815   0.03876
     Eigenvalues ---    0.04046   0.04175   0.04228   0.04753   0.04925
     Eigenvalues ---    0.05272   0.05303   0.05317   0.05337   0.05360
     Eigenvalues ---    0.05418   0.05571   0.05608   0.05628   0.06257
     Eigenvalues ---    0.07916   0.08675   0.09387   0.09435   0.09459
     Eigenvalues ---    0.10339   0.10696   0.12674   0.12936   0.12997
     Eigenvalues ---    0.13542   0.13635   0.13880   0.15040   0.15628
     Eigenvalues ---    0.15885   0.15996   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16002   0.16003   0.16007   0.16008
     Eigenvalues ---    0.16020   0.16022   0.16045   0.16064   0.16117
     Eigenvalues ---    0.16139   0.16274   0.16453   0.21641   0.22144
     Eigenvalues ---    0.22599   0.22797   0.22894   0.23461   0.23522
     Eigenvalues ---    0.23652   0.23695   0.24200   0.24737   0.25056
     Eigenvalues ---    0.27256   0.27276   0.28093   0.30552   0.31896
     Eigenvalues ---    0.32155   0.32256   0.33691   0.33720   0.33769
     Eigenvalues ---    0.33872   0.33895   0.33958   0.34025   0.34030
     Eigenvalues ---    0.34075   0.34099   0.34169   0.34246   0.34280
     Eigenvalues ---    0.34383   0.34474   0.36139   0.36210   0.36329
     Eigenvalues ---    0.36346   0.36367   0.36419   0.39333   0.39624
     Eigenvalues ---    0.40473   0.42588   0.42881   0.43026   0.45307
     Eigenvalues ---    0.45421   0.45539   0.45579   0.45689   0.47013
     Eigenvalues ---    0.47647   0.49317   0.49780   0.49879   0.53414
     Eigenvalues ---    0.54482   0.54712   0.613121000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    27   26   25   24   23
 RFO step:  Lambda=-5.75885677D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.06917    0.04879   -0.25219    0.14391   -0.00969
 Iteration  1 RMS(Cart)=  0.00350239 RMS(Int)=  0.00000455
 Iteration  2 RMS(Cart)=  0.00000769 RMS(Int)=  0.00000168
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000168
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20991   0.00006   0.00000   0.00000   0.00000  -5.20991
    Y1       -5.52915  -0.00004  -0.00001   0.00000   0.00000  -5.52915
    Z1        5.76084   0.00000   0.00000   0.00000   0.00000   5.76084
    X8       -3.00087  -0.00002   0.00000   0.00000   0.00000  -3.00087
    Y8        7.49961   0.00001   0.00000   0.00000   0.00000   7.49961
    Z8        5.36566   0.00001   0.00000   0.00000   0.00000   5.36566
   X15       10.88575   0.00001   0.00000   0.00000   0.00000  10.88575
   Y15        0.42121  -0.00001   0.00000   0.00000   0.00000   0.42121
   Z15        4.21897  -0.00002   0.00000   0.00000   0.00000   4.21897
    R1        2.91922   0.00004   0.00010   0.00007   0.00018   2.91940
    R2        2.06811   0.00000   0.00002  -0.00003  -0.00001   2.06810
    R3        2.07353  -0.00001  -0.00003   0.00000  -0.00003   2.07350
    R4        2.07259   0.00000   0.00002  -0.00003  -0.00002   2.07257
    R5        2.84381   0.00004  -0.00009   0.00018   0.00009   2.84389
    R6        2.07787  -0.00002  -0.00003  -0.00001  -0.00004   2.07783
    R7        2.07743   0.00000  -0.00001  -0.00001  -0.00002   2.07742
    R8        2.61565   0.00005  -0.00002   0.00008   0.00006   2.61572
    R9        2.65361  -0.00006   0.00009  -0.00007   0.00002   2.65363
   R10        2.66488  -0.00002  -0.00011  -0.00010  -0.00020   2.66467
   R11        2.03545  -0.00002   0.00005  -0.00004   0.00001   2.03546
   R12        2.58092   0.00001   0.00000   0.00003   0.00003   2.58094
   R13        1.91807   0.00001  -0.00002   0.00001   0.00000   1.91807
   R14        2.54186  -0.00002   0.00009  -0.00002   0.00007   2.54192
   R15        2.03606   0.00000   0.00001  -0.00001   0.00000   2.03607
   R16        3.73990  -0.00002   0.00008  -0.00002   0.00006   3.73996
   R17        2.91932  -0.00001  -0.00002   0.00001  -0.00001   2.91931
   R18        2.07341   0.00000   0.00000   0.00002   0.00001   2.07342
   R19        2.06804   0.00000   0.00003  -0.00002   0.00001   2.06805
   R20        2.07265  -0.00001  -0.00003   0.00000  -0.00003   2.07262
   R21        2.84359   0.00003   0.00001   0.00004   0.00005   2.84364
   R22        2.07772   0.00003   0.00001   0.00003   0.00004   2.07776
   R23        2.07759  -0.00002   0.00001  -0.00001   0.00000   2.07759
   R24        2.61580   0.00001   0.00006   0.00001   0.00007   2.61588
   R25        2.65417  -0.00011   0.00005  -0.00022  -0.00018   2.65399
   R26        2.66392   0.00003  -0.00015  -0.00003  -0.00018   2.66375
   R27        2.03588  -0.00001  -0.00001  -0.00004  -0.00005   2.03583
   R28        2.58195   0.00003   0.00007   0.00008   0.00015   2.58209
   R29        1.91810   0.00000  -0.00001  -0.00001  -0.00001   1.91808
   R30        2.54216  -0.00006   0.00004  -0.00008  -0.00004   2.54212
   R31        2.03670   0.00000  -0.00001   0.00001  -0.00001   2.03669
   R32        3.74629  -0.00002   0.00020  -0.00001   0.00019   3.74648
   R33        2.91666   0.00001  -0.00005  -0.00001  -0.00006   2.91660
   R34        2.07303   0.00000  -0.00001   0.00000  -0.00002   2.07301
   R35        2.07290  -0.00001   0.00002   0.00000   0.00002   2.07292
   R36        2.06800   0.00001   0.00001   0.00000   0.00001   2.06801
   R37        2.84429   0.00002   0.00004   0.00003   0.00007   2.84435
   R38        2.07805   0.00000   0.00002   0.00000   0.00002   2.07807
   R39        2.07821  -0.00002  -0.00001  -0.00003  -0.00003   2.07817
   R40        2.61982  -0.00005   0.00000  -0.00007  -0.00007   2.61974
   R41        2.65370   0.00009   0.00004   0.00014   0.00018   2.65388
   R42        2.65456   0.00003   0.00007   0.00007   0.00014   2.65471
   R43        2.03511   0.00000   0.00001   0.00000   0.00001   2.03512
   R44        2.58265  -0.00004  -0.00006  -0.00010  -0.00016   2.58249
   R45        1.91819   0.00000  -0.00001   0.00000  -0.00002   1.91817
   R46        2.54681  -0.00001   0.00002  -0.00001   0.00001   2.54682
   R47        2.03845   0.00000   0.00000   0.00001   0.00001   2.03846
   R48        3.74424   0.00004   0.00015   0.00011   0.00027   3.74450
   R49        1.84587   0.00008  -0.00014   0.00006  -0.00008   1.84578
   R50        1.84572  -0.00001   0.00002  -0.00002   0.00001   1.84573
   R51        3.83878   0.00003  -0.00052  -0.00006  -0.00058   3.83820
    A1        1.91639  -0.00001   0.00006  -0.00008  -0.00002   1.91637
    A2        1.94738  -0.00002  -0.00016   0.00010  -0.00007   1.94731
    A3        1.94412   0.00001   0.00002  -0.00011  -0.00010   1.94403
    A4        1.87196   0.00003   0.00004   0.00011   0.00015   1.87211
    A5        1.87991  -0.00001   0.00002  -0.00007  -0.00005   1.87986
    A6        1.90145   0.00001   0.00003   0.00006   0.00010   1.90155
    A7        1.96354   0.00000  -0.00018   0.00013  -0.00004   1.96351
    A8        1.91160  -0.00002   0.00003  -0.00041  -0.00038   1.91122
    A9        1.90933   0.00001   0.00005   0.00016   0.00021   1.90954
   A10        1.91236   0.00001  -0.00020   0.00016  -0.00004   1.91233
   A11        1.90612   0.00000   0.00023   0.00004   0.00027   1.90639
   A12        1.85787   0.00000   0.00008  -0.00010  -0.00002   1.85786
   A13        2.29162  -0.00005  -0.00010  -0.00012  -0.00021   2.29140
   A14        2.16424   0.00009   0.00005   0.00027   0.00032   2.16456
   A15        1.82720  -0.00005   0.00005  -0.00015  -0.00009   1.82710
   A16        1.91004   0.00004   0.00001   0.00014   0.00015   1.91020
   A17        2.23501  -0.00006  -0.00003  -0.00025  -0.00028   2.23473
   A18        2.13805   0.00002   0.00001   0.00010   0.00011   2.13816
   A19        1.91387   0.00002  -0.00010   0.00007  -0.00003   1.91384
   A20        2.18309  -0.00001   0.00000  -0.00004  -0.00003   2.18306
   A21        2.18621  -0.00001   0.00010  -0.00003   0.00007   2.18628
   A22        1.90593   0.00002   0.00005   0.00002   0.00006   1.90599
   A23        2.17242   0.00000  -0.00002   0.00003   0.00001   2.17243
   A24        2.20481  -0.00002  -0.00002  -0.00005  -0.00007   2.20474
   A25        1.86768  -0.00004  -0.00001  -0.00009  -0.00009   1.86759
   A26        2.07105   0.00003   0.00041   0.00042   0.00083   2.07189
   A27        2.32849   0.00001  -0.00043   0.00009  -0.00034   2.32815
   A28        1.94663   0.00001  -0.00005   0.00002  -0.00003   1.94660
   A29        1.91622   0.00001  -0.00004   0.00003  -0.00001   1.91621
   A30        1.94455   0.00000   0.00000   0.00001   0.00001   1.94455
   A31        1.87313  -0.00001  -0.00011  -0.00006  -0.00016   1.87297
   A32        1.90151   0.00000   0.00014   0.00000   0.00015   1.90165
   A33        1.87920   0.00000   0.00005  -0.00001   0.00004   1.87924
   A34        1.96208  -0.00004   0.00009  -0.00015  -0.00006   1.96202
   A35        1.91118   0.00000  -0.00004   0.00001  -0.00004   1.91115
   A36        1.90991   0.00002  -0.00008   0.00010   0.00002   1.90993
   A37        1.91205   0.00002  -0.00008  -0.00002  -0.00009   1.91196
   A38        1.90773   0.00002   0.00006   0.00017   0.00023   1.90796
   A39        1.85797  -0.00002   0.00005  -0.00011  -0.00006   1.85791
   A40        2.28847  -0.00004  -0.00021  -0.00022  -0.00043   2.28805
   A41        2.16742   0.00008   0.00020   0.00033   0.00053   2.16795
   A42        1.82721  -0.00004   0.00002  -0.00012  -0.00010   1.82711
   A43        1.91013   0.00002   0.00000   0.00013   0.00013   1.91026
   A44        2.23358  -0.00005   0.00008  -0.00024  -0.00016   2.23343
   A45        2.13940   0.00003  -0.00009   0.00011   0.00002   2.13942
   A46        1.91370   0.00006  -0.00007   0.00012   0.00005   1.91375
   A47        2.18345  -0.00001   0.00005   0.00001   0.00006   2.18351
   A48        2.18603  -0.00005   0.00001  -0.00013  -0.00011   2.18591
   A49        1.90535  -0.00002   0.00000  -0.00003  -0.00003   1.90532
   A50        2.17318   0.00000   0.00003  -0.00004  -0.00001   2.17317
   A51        2.20465   0.00002  -0.00003   0.00007   0.00004   2.20469
   A52        1.86835  -0.00002   0.00004  -0.00009  -0.00004   1.86831
   A53        2.06613   0.00007   0.00018   0.00024   0.00044   2.06656
   A54        2.33969  -0.00005  -0.00011  -0.00008  -0.00018   2.33951
   A55        1.94648  -0.00001   0.00003  -0.00006  -0.00003   1.94645
   A56        1.94628  -0.00001  -0.00001   0.00000  -0.00002   1.94626
   A57        1.91638   0.00002   0.00006   0.00002   0.00008   1.91646
   A58        1.89847   0.00001  -0.00005   0.00004   0.00000   1.89847
   A59        1.87662   0.00000   0.00002   0.00006   0.00008   1.87670
   A60        1.87699  -0.00001  -0.00005  -0.00006  -0.00011   1.87688
   A61        1.96906   0.00000   0.00001   0.00004   0.00005   1.96912
   A62        1.90960   0.00000  -0.00008   0.00001  -0.00006   1.90953
   A63        1.90996   0.00000   0.00006  -0.00001   0.00005   1.91000
   A64        1.90757   0.00000  -0.00004  -0.00001  -0.00004   1.90753
   A65        1.90786   0.00000   0.00003  -0.00011  -0.00009   1.90777
   A66        1.85639   0.00000   0.00002   0.00008   0.00010   1.85649
   A67        2.29847   0.00004   0.00018   0.00026   0.00043   2.29891
   A68        2.15534  -0.00003  -0.00016  -0.00025  -0.00041   2.15493
   A69        1.82937  -0.00001  -0.00001  -0.00001  -0.00002   1.82935
   A70        1.90696  -0.00001   0.00006  -0.00004   0.00002   1.90698
   A71        2.24121   0.00000  -0.00002   0.00001  -0.00001   2.24120
   A72        2.13502   0.00001  -0.00004   0.00003  -0.00001   2.13501
   A73        1.91310   0.00001  -0.00004   0.00002  -0.00002   1.91308
   A74        2.18452  -0.00002  -0.00002  -0.00009  -0.00011   2.18441
   A75        2.18554   0.00001   0.00007   0.00007   0.00014   2.18568
   A76        1.90135  -0.00001   0.00012  -0.00002   0.00010   1.90144
   A77        2.17090   0.00002   0.00002   0.00007   0.00009   2.17098
   A78        2.21092  -0.00001  -0.00014  -0.00005  -0.00019   2.21073
   A79        1.87400   0.00003  -0.00012   0.00005  -0.00007   1.87393
   A80        2.14864  -0.00002   0.00004   0.00000   0.00005   2.14869
   A81        2.26051   0.00000   0.00009  -0.00005   0.00003   2.26055
   A82        1.97037  -0.00005   0.00028  -0.00014   0.00014   1.97051
   A83        2.15674   0.00008  -0.00008   0.00022   0.00015   2.15688
   A84        2.14737  -0.00002  -0.00022  -0.00004  -0.00025   2.14712
   A85        2.54322   0.00000  -0.00031  -0.00042  -0.00073   2.54249
   A86        1.71655   0.00002   0.00063   0.00058   0.00121   1.71776
   A87        1.56063  -0.00001  -0.00016  -0.00006  -0.00022   1.56041
   A88        1.69805  -0.00004  -0.00016  -0.00034  -0.00051   1.69755
   A89        1.55795   0.00003   0.00002  -0.00005  -0.00003   1.55792
   A90        2.70060  -0.00001  -0.00041   0.00005  -0.00036   2.70024
    D1       -3.12919   0.00001  -0.00035   0.00071   0.00037  -3.12883
    D2        1.02269   0.00000   0.00001   0.00070   0.00071   1.02340
    D3       -1.00746   0.00001  -0.00013   0.00096   0.00083  -1.00663
    D4        1.08093  -0.00001  -0.00033   0.00057   0.00024   1.08117
    D5       -1.05037  -0.00001   0.00002   0.00056   0.00058  -1.04979
    D6       -3.08052   0.00000  -0.00012   0.00082   0.00070  -3.07982
    D7       -1.04829  -0.00001  -0.00027   0.00050   0.00023  -1.04806
    D8        3.10360  -0.00001   0.00008   0.00049   0.00058   3.10417
    D9        1.07345   0.00000  -0.00006   0.00075   0.00069   1.07414
   D10       -0.17434  -0.00001  -0.00328   0.00052  -0.00276  -0.17710
   D11        2.94685   0.00000  -0.00296   0.00125  -0.00171   2.94514
   D12        1.95653  -0.00002  -0.00350   0.00020  -0.00330   1.95323
   D13       -1.20547  -0.00002  -0.00318   0.00094  -0.00224  -1.20771
   D14       -2.29789  -0.00002  -0.00339   0.00020  -0.00319  -2.30108
   D15        0.82329  -0.00002  -0.00307   0.00094  -0.00213   0.82116
   D16        3.11578  -0.00002   0.00051  -0.00050   0.00001   3.11580
   D17       -0.01227   0.00000   0.00097   0.00052   0.00148  -0.01079
   D18       -0.00832  -0.00002   0.00024  -0.00114  -0.00090  -0.00921
   D19       -3.13637  -0.00001   0.00069  -0.00012   0.00058  -3.13579
   D20       -3.11563   0.00001   0.00001  -0.00011  -0.00010  -3.11573
   D21        0.02766   0.00000  -0.00034  -0.00034  -0.00067   0.02699
   D22        0.01012   0.00001   0.00025   0.00047   0.00072   0.01083
   D23       -3.12978   0.00001  -0.00009   0.00023   0.00014  -3.12964
   D24        0.00365   0.00002  -0.00065   0.00142   0.00076   0.00441
   D25       -2.97215  -0.00001  -0.00049  -0.00076  -0.00126  -2.97341
   D26        3.13260   0.00001  -0.00107   0.00046  -0.00061   3.13199
   D27        0.15680  -0.00003  -0.00091  -0.00172  -0.00264   0.15416
   D28       -0.00826   0.00000  -0.00068   0.00041  -0.00027  -0.00852
   D29        3.12612   0.00000   0.00010  -0.00010   0.00000   3.12612
   D30        3.13164   0.00001  -0.00033   0.00064   0.00031   3.13195
   D31       -0.01717   0.00001   0.00044   0.00013   0.00058  -0.01660
   D32        0.00283  -0.00001   0.00080  -0.00110  -0.00030   0.00254
   D33        2.94374   0.00003   0.00074   0.00158   0.00232   2.94605
   D34       -3.13137  -0.00001   0.00001  -0.00058  -0.00057  -3.13194
   D35       -0.19047   0.00003  -0.00006   0.00210   0.00204  -0.18842
   D36        0.46123   0.00002  -0.00051  -0.00059  -0.00110   0.46013
   D37        2.49102  -0.00001  -0.00003  -0.00065  -0.00068   2.49034
   D38       -1.07183  -0.00002  -0.00033  -0.00044  -0.00077  -1.07260
   D39       -2.46137  -0.00002  -0.00039  -0.00346  -0.00385  -2.46522
   D40       -0.43158  -0.00005   0.00009  -0.00353  -0.00343  -0.43502
   D41        2.28875  -0.00006  -0.00020  -0.00331  -0.00352   2.28523
   D42       -1.07964   0.00000  -0.00027   0.00025  -0.00002  -1.07966
   D43        1.04998   0.00000  -0.00034   0.00014  -0.00020   1.04977
   D44        3.08034  -0.00001  -0.00035   0.00006  -0.00028   3.08005
   D45        3.12961   0.00001  -0.00008   0.00029   0.00021   3.12982
   D46       -1.02396   0.00001  -0.00015   0.00018   0.00003  -1.02394
   D47        1.00640   0.00000  -0.00016   0.00011  -0.00005   1.00634
   D48        1.04943   0.00000  -0.00012   0.00027   0.00016   1.04959
   D49       -3.10414   0.00000  -0.00018   0.00016  -0.00003  -3.10417
   D50       -1.07378  -0.00001  -0.00020   0.00009  -0.00011  -1.07389
   D51        0.13975  -0.00001  -0.00198  -0.00100  -0.00298   0.13677
   D52       -2.98658  -0.00001  -0.00244  -0.00085  -0.00329  -2.98987
   D53       -1.98937   0.00001  -0.00193  -0.00090  -0.00283  -1.99220
   D54        1.16748   0.00000  -0.00239  -0.00075  -0.00313   1.16435
   D55        2.26421   0.00001  -0.00198  -0.00086  -0.00284   2.26137
   D56       -0.86213   0.00000  -0.00244  -0.00071  -0.00314  -0.86527
   D57       -3.12165  -0.00004  -0.00017  -0.00092  -0.00108  -3.12274
   D58        0.00746  -0.00003  -0.00091  -0.00102  -0.00193   0.00553
   D59        0.00689  -0.00003   0.00022  -0.00104  -0.00082   0.00608
   D60        3.13601  -0.00003  -0.00051  -0.00115  -0.00166   3.13434
   D61        3.12148   0.00002   0.00033   0.00054   0.00087   3.12234
   D62       -0.02512   0.00002   0.00000   0.00086   0.00086  -0.02426
   D63       -0.00823   0.00001  -0.00002   0.00066   0.00063  -0.00760
   D64        3.12835   0.00002  -0.00036   0.00098   0.00062   3.12898
   D65       -0.00317   0.00004  -0.00035   0.00107   0.00072  -0.00245
   D66        3.01450   0.00004   0.00057   0.00160   0.00216   3.01666
   D67       -3.13309   0.00004   0.00034   0.00117   0.00151  -3.13158
   D68       -0.11542   0.00004   0.00126   0.00170   0.00295  -0.11247
   D69        0.00659   0.00001  -0.00020  -0.00001  -0.00021   0.00639
   D70       -3.13108   0.00001  -0.00022   0.00026   0.00004  -3.13104
   D71       -3.12999   0.00000   0.00014  -0.00033  -0.00020  -3.13019
   D72        0.01552   0.00000   0.00012  -0.00007   0.00005   0.01557
   D73       -0.00211  -0.00003   0.00033  -0.00064  -0.00031  -0.00242
   D74       -2.99180  -0.00004  -0.00082  -0.00132  -0.00214  -2.99394
   D75        3.13548  -0.00003   0.00035  -0.00091  -0.00056   3.13492
   D76        0.14578  -0.00004  -0.00080  -0.00159  -0.00239   0.14339
   D77       -0.28328   0.00000   0.00172   0.00155   0.00327  -0.28000
   D78       -2.31817   0.00001   0.00101   0.00136   0.00238  -2.31580
   D79        1.25061   0.00002   0.00148   0.00141   0.00288   1.25350
   D80        2.69314   0.00001   0.00296   0.00226   0.00522   2.69837
   D81        0.65825   0.00002   0.00226   0.00207   0.00433   0.66258
   D82       -2.05615   0.00003   0.00272   0.00212   0.00484  -2.05132
   D83       -1.06501   0.00000  -0.00003   0.00047   0.00044  -1.06456
   D84        3.09070   0.00000   0.00006   0.00045   0.00051   3.09120
   D85        1.06310   0.00000   0.00005   0.00035   0.00040   1.06350
   D86        1.06127   0.00000  -0.00008   0.00048   0.00040   1.06167
   D87       -1.06621   0.00000   0.00001   0.00045   0.00047  -1.06575
   D88       -3.09381  -0.00001   0.00000   0.00035   0.00036  -3.09345
   D89        3.13989   0.00000  -0.00011   0.00042   0.00031   3.14020
   D90        1.01241   0.00000  -0.00002   0.00039   0.00037   1.01278
   D91       -1.01518   0.00000  -0.00003   0.00029   0.00026  -1.01492
   D92        0.00791  -0.00001  -0.00134  -0.00286  -0.00421   0.00371
   D93       -3.13307  -0.00002  -0.00120  -0.00343  -0.00463  -3.13771
   D94        2.13654  -0.00001  -0.00146  -0.00282  -0.00428   2.13226
   D95       -1.00445  -0.00002  -0.00132  -0.00339  -0.00471  -1.00916
   D96       -2.12138   0.00000  -0.00144  -0.00279  -0.00424  -2.12562
   D97        1.02082  -0.00002  -0.00130  -0.00336  -0.00466   1.01615
   D98       -3.14034   0.00001   0.00010   0.00004   0.00014  -3.14020
   D99        0.00068   0.00000   0.00028   0.00016   0.00044   0.00112
   D100       0.00073   0.00002  -0.00002   0.00053   0.00051   0.00123
   D101      -3.14144   0.00002   0.00016   0.00064   0.00081  -3.14063
   D102       3.14077  -0.00003  -0.00038  -0.00021  -0.00059   3.14018
   D103      -0.00694   0.00000  -0.00012   0.00001  -0.00011  -0.00706
   D104      -0.00036  -0.00004  -0.00027  -0.00064  -0.00092  -0.00127
   D105       3.13512  -0.00001  -0.00002  -0.00043  -0.00044   3.13467
   D106      -0.00085   0.00000   0.00031  -0.00023   0.00008  -0.00077
   D107      -3.13529  -0.00001  -0.00037  -0.00063  -0.00100  -3.13629
   D108       3.14127   0.00001   0.00014  -0.00034  -0.00020   3.14107
   D109       0.00683  -0.00001  -0.00054  -0.00074  -0.00128   0.00555
   D110      -0.00016   0.00004   0.00048   0.00053   0.00100   0.00084
   D111       3.13517   0.00002   0.00016   0.00007   0.00023   3.13540
   D112      -3.13563   0.00002   0.00022   0.00031   0.00053  -3.13510
   D113      -0.00029  -0.00001  -0.00010  -0.00015  -0.00024  -0.00054
   D114       0.00061  -0.00003  -0.00048  -0.00018  -0.00066  -0.00005
   D115       3.13444  -0.00001   0.00026   0.00026   0.00051   3.13495
   D116      -3.13454   0.00000  -0.00015   0.00029   0.00013  -3.13441
   D117      -0.00071   0.00002   0.00058   0.00072   0.00130   0.00059
   D118      -1.48384   0.00004   0.00044   0.00174   0.00218  -1.48167
   D119       1.12360   0.00004   0.00032   0.00138   0.00170   1.12530
   D120       2.93752   0.00002  -0.00026   0.00053   0.00027   2.93779
   D121       1.66659   0.00002  -0.00039   0.00124   0.00084   1.66744
   D122      -2.00915   0.00002  -0.00051   0.00088   0.00037  -2.00878
   D123      -0.19523   0.00000  -0.00109   0.00003  -0.00106  -0.19629
   D124      -0.41916   0.00002  -0.00045   0.00053   0.00009  -0.41907
   D125      -2.96281   0.00002  -0.00014   0.00095   0.00081  -2.96200
   D126       1.47605   0.00005   0.00045   0.00185   0.00230   1.47835
   D127       2.87395   0.00000  -0.00036   0.00012  -0.00024   2.87371
   D128       0.33030   0.00000  -0.00006   0.00054   0.00048   0.33078
   D129      -1.51403   0.00004   0.00054   0.00144   0.00197  -1.51206
         Item               Value     Threshold  Converged?
 Maximum Force            0.000111     0.000450     YES
 RMS     Force            0.000026     0.000300     YES
 Maximum Displacement     0.014909     0.001800     NO 
 RMS     Displacement     0.003504     0.001200     NO 
 Predicted change in Energy=-1.670520D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756964   -2.925901    3.048503
      2          6           0       -1.844155   -3.940064    2.324001
      3          6           0       -0.941064   -3.283634    1.314881
      4          6           0       -0.921136   -1.995549    0.808531
      5          7           0        0.135240   -3.930073    0.685931
      6          6           0        0.773256   -3.055511   -0.146791
      7          7           0        0.151549   -1.863710   -0.097174
      8          6           0       -1.587995    3.968625    2.839382
      9          6           0       -0.665083    4.669102    1.817584
     10          6           0       -0.050170    3.701953    0.842444
     11          6           0       -0.282644    2.354240    0.628409
     12          7           0        0.957449    4.039673   -0.075748
     13          6           0        1.312466    2.933911   -0.795651
     14          7           0        0.571453    1.886689   -0.390840
     15          6           0        5.760490    0.222896    2.232582
     16          6           0        6.000917   -0.174508    0.760732
     17          6           0        4.726927   -0.261479   -0.036083
     18          6           0        3.402964   -0.047174    0.314699
     19          7           0        4.686266   -0.609405   -1.396070
     20          6           0        3.391287   -0.603124   -1.832613
     21          7           0        2.585555   -0.262742   -0.807293
     22          1           0       -3.383599   -3.446996    3.778900
     23          1           0       -3.429527   -2.415870    2.347445
     24          1           0       -2.169339   -2.174080    3.589187
     25          1           0       -2.462910   -4.699888    1.825202
     26          1           0       -1.231833   -4.474313    3.064371
     27          1           0       -1.583954   -1.179674    1.043490
     28          1           0        0.397154   -4.900224    0.828850
     29          1           0        1.641081   -3.298526   -0.737299
     30          1           0       -2.434347    3.475094    2.345440
     31          1           0       -2.001339    4.707528    3.532783
     32          1           0       -1.039134    3.226545    3.431841
     33          1           0       -1.236773    5.431296    1.268819
     34          1           0        0.133227    5.203608    2.352104
     35          1           0       -0.982200    1.713163    1.138553
     36          1           0        1.356977    4.965778   -0.189516
     37          1           0        2.071786    2.920995   -1.560409
     38          1           0        5.289591    1.210563    2.311011
     39          1           0        5.129936   -0.510903    2.749512
     40          1           0        6.715598    0.269970    2.764698
     41          1           0        6.519375   -1.143585    0.723896
     42          1           0        6.675078    0.555755    0.289975
     43          1           0        3.002434    0.238793    1.272612
     44          1           0        5.496000   -0.826995   -1.968184
     45          1           0        3.087645   -0.830583   -2.842400
     46          8           0       -1.234115    0.085316   -1.593793
     47          1           0       -1.777897   -0.687806   -1.840000
     48          1           0       -1.616542    0.931205   -1.897435
     49         29           0        0.614926   -0.059575   -0.765921
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544879   0.000000
     3  C    2.535924   1.504924   0.000000
     4  C    3.041922   2.632442   1.384178   0.000000
     5  N    3.867164   2.569315   1.404241   2.207565   0.000000
     6  C    4.763313   3.706492   2.264380   2.215203   1.365777
     7  N    4.413954   3.762469   2.281203   1.410085   2.209836
     8  C    6.996050   7.929603   7.438943   6.335647   8.366380
     9  C    7.973406   8.704276   7.973386   6.745467   8.710164
    10  C    7.491454   7.988355   7.057996   5.763789   7.635881
    11  C    6.313400   6.703105   5.717551   4.400089   6.298454
    12  N    8.489820   8.791131   7.692140   6.382393   8.048169
    13  C    8.104022   8.182177   6.941945   5.644640   7.120057
    14  N    6.787375   6.867064   5.650613   4.328751   5.931647
    15  C    9.117438   8.670019   7.618973   7.182865   7.161195
    16  C    9.460685   8.841289   7.626589   7.157745   6.965345
    17  C    8.521880   7.891838   6.563889   5.968332   5.921441
    18  C    7.328402   6.835506   5.508686   4.768426   5.088490
    19  N    8.973409   8.220622   6.794674   6.182607   6.006113
    20  C    8.186671   7.471443   5.988415   5.245139   5.292777
    21  N    7.106482   6.553627   5.105532   4.232067   4.656509
    22  H    1.094390   2.174795   3.473335   4.122318   4.709782
    23  H    1.097250   2.199346   2.830486   2.972700   4.214381
    24  H    1.096757   2.196620   2.812870   3.053183   4.101645
    25  H    2.174848   1.099541   2.140612   3.274772   2.939548
    26  H    2.173443   1.099322   2.136112   3.365949   2.796795
    27  H    2.906087   3.054041   2.216666   1.077119   3.263154
    28  H    4.332813   2.860218   2.154163   3.189896   1.014996
    29  H    5.814976   4.682947   3.298353   3.263786   2.166100
    30  H    6.447567   7.438639   6.998024   5.880462   8.012069
    31  H    7.686009   8.733081   8.360738   7.315711   9.342252
    32  H    6.399257   7.296277   6.846427   5.845164   7.754764
    33  H    8.678768   9.450117   8.720067   7.447787   9.479315
    34  H    8.656043   9.355082   8.617610   7.437886   9.284409
    35  H    5.321523   5.840139   5.000076   3.723867   5.770585
    36  H    9.470369   9.791784   8.694653   7.392292   9.021929
    37  H    8.873843   8.803259   7.472749   6.224297   7.465479
    38  H    9.077515   8.798833   7.746686   7.149107   7.458844
    39  H    8.253774   7.783196   6.826656   6.525875   6.395003
    40  H   10.001178   9.549239   8.564726   8.202370   8.078535
    41  H    9.727843   8.962660   7.783780   7.489608   6.965855
    42  H   10.425681   9.845151   8.590516   8.029977   7.940335
    43  H    6.807330   6.485190   5.287764   4.538949   5.093568
    44  H    9.883520   9.054939   7.632128   7.089098   6.738780
    45  H    8.558770   7.789943   6.287363   5.545879   5.547310
    46  O    5.739113   5.650216   4.460503   3.193606   4.816184
    47  H    5.464898   5.283983   4.170358   3.075540   4.533510
    48  H    6.374962   6.449929   5.342295   4.046200   5.777070
    49  Cu   5.842542   5.536505   4.140700   2.930253   4.161577
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.345128   0.000000
     8  C    7.989444   6.757626   0.000000
     9  C    8.099212   6.856444   1.544832   0.000000
    10  C    6.878948   5.648024   2.534518   1.504790   0.000000
    11  C    5.566082   4.301872   3.032917   2.630396   1.384263
    12  N    7.097930   5.958177   3.870699   2.571671   1.404431
    13  C    6.048549   4.985255   4.764113   3.708178   2.264955
    14  N    4.952335   3.785241   4.408175   3.761380   2.280918
    15  C    6.425097   6.421987   8.270364   7.824894   6.913761
    16  C    6.037568   6.148538   8.892577   8.307409   7.186743
    17  C    4.842560   4.848191   8.126519   7.537936   6.269071
    18  C    4.022242   3.747151   6.885516   6.407100   5.124315
    19  N    4.780773   4.880991   8.846681   8.174787   6.784731
    20  C    3.963620   3.885450   8.217157   7.587782   6.126438
    21  N    3.394150   2.998625   6.972892   6.463722   5.038599
    22  H    5.730947   5.479782   7.687543   8.781124   8.416768
    23  H    4.928867   4.370944   6.662958   7.623629   7.149323
    24  H    4.836664   4.367163   6.215544   7.227068   6.823726
    25  H    4.131041   4.309853   8.771383   9.539927   8.796480
    26  H    4.042887   4.327165   8.453441   9.245416   8.554800
    27  H    3.239131   2.186548   5.452543   5.970907   5.120858
    28  H    2.120447   3.184063   9.308036   9.678737   8.613810
    29  H    1.077440   2.164985   8.719579   8.679223   7.373101
    30  H    7.690821   6.415298   1.097208   2.198769   2.827501
    31  H    9.027869   7.809781   1.094365   2.174619   3.472199
    32  H    7.453563   6.307327   1.096784   2.196977   2.812301
    33  H    8.835727   7.550529   2.174726   1.099505   2.140199
    34  H    8.652581   7.479724   2.173758   1.099411   2.137211
    35  H    5.241563   3.950498   2.889103   3.049463   2.216223
    36  H    8.042614   6.935668   4.340668   2.864471   2.154590
    37  H    6.277191   5.359269   5.818048   4.685847   3.299439
    38  H    6.681127   6.453680   7.428814   6.903848   6.072624
    39  H    5.817582   5.892202   8.074951   7.828358   6.943958
    40  H    7.405878   7.471923   9.090394   8.644295   7.826185
    41  H    6.118125   6.460801   9.815265   9.305908   8.164081
    42  H    6.932786   6.968510   9.296533   8.551677   7.445317
    43  H    4.223314   3.797944   6.118696   5.777137   4.636475
    44  H    5.530648   5.756614   9.812932   9.082844   7.692268
    45  H    4.192017   4.150214   8.785024   8.126805   6.630825
    46  O    3.998518   2.821105   5.904097   5.742159   4.518522
    47  H    3.870577   2.853586   6.604167   6.581241   5.426834
    48  H    4.966869   3.765453   5.627093   5.355233   4.199703
    49  Cu   3.063335   1.979101   5.837591   5.538349   4.144669
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207793   0.000000
    13  C    2.215477   1.366385   0.000000
    14  N    1.409593   2.209891   1.345231   0.000000
    15  C    6.605715   6.554798   6.025340   6.047864   0.000000
    16  C    6.774601   6.625375   5.836623   5.920619   1.543398
    17  C    5.690284   5.719305   4.737722   4.691316   2.539629
    18  C    4.410092   4.778631   3.806564   3.500724   3.051089
    19  N    6.129582   6.104200   4.929312   4.916570   3.874764
    20  C    5.319812   5.528626   4.231714   4.028566   4.777159
    21  N    4.139613   4.657968   3.440855   2.974911   4.422318
    22  H    7.293549   9.473817   9.148525   7.840750   9.973644
    23  H    5.967571   8.172604   7.809334   6.482133   9.562044
    24  H    5.729879   7.862524   7.579006   6.312084   8.394526
    25  H    7.479746   9.575615   8.910512   7.582954   9.592918
    26  H    7.311909   9.334948   8.732411   7.460071   8.464527
    27  H    3.788700   5.912107   5.356610   4.013186   7.571130
    28  H    7.289002   9.002999   8.052979   6.897841   7.548656
    29  H    6.125328   7.399606   6.241367   5.305713   6.179817
    30  H    2.972261   4.205375   4.919140   4.364068   8.817306
    31  H    4.114276   4.714016   5.732570   5.474596   9.058059
    32  H    3.031901   4.117122   4.846374   4.359139   7.529610
    33  H    3.284625   2.925591   4.122813   4.311425   8.775988
    34  H    3.356034   2.815768   4.055920   4.326399   7.515841
    35  H    1.077315   3.263344   3.239886   2.187005   6.991543
    36  H    3.190217   1.015005   2.120817   3.184080   6.910313
    37  H    3.264272   2.167350   1.077770   2.165336   5.939113
    38  H    5.932028   5.698065   5.332805   5.478866   1.096988
    39  H    6.481060   6.789660   6.245639   6.032414   1.096940
    40  H    7.608107   7.445473   6.997607   7.093780   1.094346
    41  H    7.649272   7.644647   6.785787   6.767790   2.172397
    42  H    7.194372   6.705425   5.965888   6.284038   2.172784
    43  H    3.960031   4.521805   3.794385   3.375248   2.920389
    44  H    7.089095   6.918397   5.746408   5.839799   4.338048
    45  H    5.792103   5.992620   4.638088   4.441277   5.831755
    46  O    3.315342   4.769104   3.903408   2.819950   7.973994
    47  H    4.193193   5.739666   4.874201   3.774591   8.616414
    48  H    3.191269   4.427928   3.715353   2.823137   8.484064
    49  Cu   2.928531   4.171031   3.073826   1.982554   5.962185
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505168   0.000000
    18  C    2.639038   1.386308   0.000000
    19  N    2.563052   1.404375   2.211266   0.000000
    20  C    3.703961   2.264548   2.218145   1.366595   0.000000
    21  N    3.759147   2.276014   1.404811   2.209032   1.347719
    22  H   10.386899   9.512215   8.343675   9.997748   9.245310
    23  H    9.822150   8.766432   7.511705   9.118295   8.202587
    24  H    8.874207   8.022413   6.804158   8.619763   7.923660
    25  H    9.656529   8.652029   7.637922   8.844171   8.027123
    26  H    8.723976   7.928909   6.974353   8.358046   7.767869
    27  H    7.656408   6.468058   5.165564   6.752209   5.775587
    28  H    7.330703   6.404139   5.731609   6.462034   5.874801
    29  H    5.568821   4.386092   3.844766   4.115642   3.395309
    30  H    9.326552   8.421251   7.113683   9.021372   8.247788
    31  H    9.775206   9.093811   7.884779   9.863439   9.277441
    32  H    8.262222   7.578936   6.337669   8.414478   7.874609
    33  H    9.168825   8.347225   7.242316   8.869842   8.212919
    34  H    8.117043   7.528126   6.512519   8.280706   7.864156
    35  H    7.243616   6.154113   4.796581   6.629490   5.772383
    36  H    6.992260   6.221280   5.437829   6.604741   6.152305
    37  H    5.514336   4.416049   3.754743   4.396162   3.772876
    38  H    2.197219   2.827074   3.021014   4.173575   4.905369
    39  H    2.197048   2.825626   3.020892   4.170418   4.901763
    40  H    2.173525   3.475863   4.132386   4.712056   5.740088
    41  H    1.099667   2.137417   3.328900   2.853050   4.075878
    42  H    1.099722   2.137634   3.327291   2.855822   4.078194
    43  H    3.069812   2.221898   1.076939   3.267505   3.240749
    44  H    2.850906   2.155063   3.193818   1.015051   2.120923
    45  H    4.679759   3.299476   3.268093   2.167113   1.078705
    46  O    7.612949   6.170960   5.016214   5.964281   4.682448
    47  H    8.218104   6.763772   5.647518   6.479863   5.169883
    48  H    8.143349   6.717643   5.571912   6.507706   5.238007
    49  Cu   5.599356   4.181146   2.990159   4.156346   3.023484
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.173337   0.000000
    23  H    7.125275   1.764764   0.000000
    24  H    6.752131   1.769388   1.785625   0.000000
    25  H    7.218400   2.496866   2.534527   3.094759   0.000000
    26  H    6.877467   2.489183   3.095324   2.538784   1.761243
    27  H    4.653060   3.982705   2.575775   2.795012   3.711542
    28  H    5.382593   5.010864   4.808496   4.651689   3.035262
    29  H    3.180081   6.757625   6.000482   5.873854   5.037159
    30  H    7.007893   7.132405   5.974432   5.790535   8.191568
    31  H    8.036133   8.274507   7.361218   6.883889   9.572270
    32  H    6.579039   7.081886   6.223081   5.519862   8.211989
    33  H    7.165368   9.472773   8.218857   8.005969  10.220268
    34  H    6.773232   9.446520   8.411282   7.827034  10.251672
    35  H    4.518782   6.274184   4.949721   4.746110   6.617493
    36  H    5.406336  10.440122   9.156173   8.814254  10.586582
    37  H    3.311695   9.940863   8.603365   8.394360   9.492296
    38  H    4.382494   9.953481   9.443271   8.290066   9.760672
    39  H    4.380218   9.064246   8.778095   7.533301   8.720851
    40  H    5.486361  10.809173  10.502923   9.251771  10.479845
    41  H    4.312235  10.616386  10.160476   9.206822   9.723252
    42  H    4.312555  11.374164  10.731579   9.826521  10.652772
    43  H    2.179754   7.787678   7.040782   6.159198   7.386874
    44  H    3.183824  10.896819  10.040627   9.563286   9.629815
    45  H    2.171681   9.621030   8.480634   8.414640   8.219896
    46  O    3.915304   6.779627   5.158403   5.730864   6.008132
    47  H    4.504096   6.462464   4.821698   5.642544   5.477202
    48  H    4.502393   7.383218   5.701651   6.328617   6.803203
    49  Cu   1.981507   6.936729   5.621634   5.584821   6.141620
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.881056   0.000000
    28  H    2.798670   4.220587   0.000000
    29  H    4.908034   4.249893   2.562345   0.000000
    30  H    8.071925   4.907658   8.970139   8.484946   0.000000
    31  H    9.225928   6.405461  10.265131   9.777408   1.765269
    32  H    7.712029   5.041410   8.653489   8.194012   1.785682
    33  H   10.067031   6.623914  10.469174   9.408313   2.533777
    34  H    9.799635   6.738506  10.221417   9.170840   3.095196
    35  H    6.485055   2.956290   6.762797   5.959652   2.582578
    36  H   10.315281   6.923580   9.964754   8.287310   4.798154
    37  H    9.327007   6.079491   8.347719   6.288518   5.988983
    38  H    8.684143   7.386844   7.967086   6.552534   8.049131
    39  H    7.501990   6.959460   6.734561   5.665756   8.559779
    40  H    9.260652   8.599220   8.390540   7.123824   9.704127
    41  H    8.755158   8.109710   7.183659   5.529613  10.204448
    42  H    9.773336   8.472964   8.334893   6.422765   9.784125
    43  H    6.584283   4.806194   5.778746   4.290181   6.417413
    44  H    9.159327   7.701968   7.100199   4.741724  10.000286
    45  H    8.174631   6.086530   6.105636   3.551724   8.714639
    46  O    6.518337   2.945819   5.778049   4.522247   5.333733
    47  H    6.220022   2.931563   5.440411   4.440858   5.939576
    48  H    7.347594   3.620209   6.744862   5.463391   5.014196
    49  Cu   6.129564   3.060010   5.101235   3.397737   5.610037
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768993   0.000000
    33  H    2.496785   3.094939   0.000000
    34  H    2.489271   2.539495   1.761319   0.000000
    35  H    3.967014   2.748224   3.729114   3.860063   0.000000
    36  H    5.020009   4.677660   3.011807   2.830894   4.220784
    37  H    6.761853   5.890139   5.025207   4.927077   4.250893
    38  H    8.177968   6.735964   7.841823   6.521824   6.400205
    39  H    8.871336   7.245103   8.833864   7.601360   6.700736
    40  H    9.811567   8.326000   9.597767   8.236420   7.998952
    41  H   10.711113   9.141229  10.182526   9.149908   8.037822
    42  H   10.150529   8.747200   9.344861   8.285574   7.790609
    43  H    7.079244   5.470211   6.703206   5.834983   4.250770
    44  H   10.821352   9.396778   9.745492   9.153818   7.620452
    45  H    9.859584   8.535613   8.649500   8.492521   6.235565
    46  O    6.945161   5.929784   6.064162   6.605803   3.190465
    47  H    7.617503   6.607588   6.884837   7.478962   3.907629
    48  H    6.625402   5.831223   5.515452   6.274846   3.198605
    49  Cu   6.931736   5.581730   6.141549   6.136384   3.052939
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563481   0.000000
    38  H    5.984959   5.316742   0.000000
    39  H    7.270980   6.301240   1.783597   0.000000
    40  H    7.713158   6.877461   1.767495   1.767574   0.000000
    41  H    8.050404   6.443595   3.094077   2.536523   2.490284
    42  H    6.925346   5.496233   2.536323   3.094277   2.491500
    43  H    5.214377   4.010775   2.693269   2.696209   4.001860
    44  H    7.338350   5.093029   4.744023   4.742423   5.009085
    45  H    6.605362   4.092653   5.964267   5.961763   6.768516
    46  O    5.701286   4.355590   7.685858   7.727931   9.067992
    47  H    6.671922   5.284096   8.413328   8.295364   9.708761
    48  H    5.294958   4.204356   8.092202   8.317977   9.570646
    49  Cu   5.112441   3.411371   5.738751   5.739972   7.056350
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760764   0.000000
    43  H    3.818500   3.815017   0.000000
    44  H    2.897383   2.898535   4.225699   0.000000
    45  H    4.959154   4.960180   4.252546   2.562116   0.000000
    46  O    8.185261   8.144030   5.117438   6.801979   4.590806
    47  H    8.696323   8.805455   5.779143   7.276358   4.969778
    48  H    8.795981   8.583513   5.644782   7.326972   5.111382
    49  Cu   6.185237   6.182151   3.153543   5.085199   3.319723
                   46         47         48         49
    46  O    0.000000
    47  H    0.976747   0.000000
    48  H    0.976717   1.628045   0.000000
    49  Cu   2.031088   2.697021   2.690988   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.089027    1.151922    1.709771
      2          6           0       -5.114929   -0.317365    1.233142
      3          6           0       -3.870663   -0.699880    0.477971
      4          6           0       -2.825406    0.066387   -0.008054
      5          7           0       -3.534677   -2.019288    0.134215
      6          6           0       -2.333401   -2.033037   -0.515474
      7          7           0       -1.873014   -0.773566   -0.621053
      8          6           0        0.785356    4.950501    1.794236
      9          6           0        2.077154    4.581387    1.031661
     10          6           0        1.932153    3.310774    0.238623
     11          6           0        0.823822    2.524761   -0.025897
     12          7           0        2.995380    2.654388   -0.402574
     13          6           0        2.535175    1.521536   -1.012381
     14          7           0        1.210735    1.414019   -0.802752
     15          6           0        2.954782   -2.935498    3.020422
     16          6           0        3.066065   -3.643478    1.653506
     17          6           0        2.298884   -2.938943    0.566955
     18          6           0        1.528878   -1.786221    0.580115
     19          7           0        2.243371   -3.392703   -0.760934
     20          6           0        1.470846   -2.544587   -1.503556
     21          7           0        1.021113   -1.553357   -0.708855
     22          1           0       -6.005706    1.378385    2.263037
     23          1           0       -5.038209    1.849477    0.864318
     24          1           0       -4.240503    1.340481    2.378599
     25          1           0       -5.996769   -0.481541    0.597223
     26          1           0       -5.229671   -0.981236    2.101829
     27          1           0       -2.699518    1.134210    0.055904
     28          1           0       -4.100335   -2.837155    0.337540
     29          1           0       -1.843898   -2.923585   -0.873505
     30          1           0       -0.050791    5.129828    1.106804
     31          1           0        0.941811    5.871632    2.364039
     32          1           0        0.500764    4.164227    2.503966
     33          1           0        2.354261    5.405499    0.358636
     34          1           0        2.905132    4.471435    1.746552
     35          1           0       -0.192207    2.681923    0.295958
     36          1           0        3.957950    2.976186   -0.414411
     37          1           0        3.151833    0.832536   -1.566097
     38          1           0        3.359175   -1.916569    2.980020
     39          1           0        1.914701   -2.889097    3.365898
     40          1           0        3.527497   -3.487821    3.771774
     41          1           0        2.699620   -4.676164    1.745948
     42          1           0        4.124457   -3.714973    1.363536
     43          1           0        1.316354   -1.132957    1.409499
     44          1           0        2.710375   -4.221275   -1.115483
     45          1           0        1.272841   -2.665650   -2.556999
     46          8           0       -1.098793    1.262494   -2.413726
     47          1           0       -1.983390    1.081755   -2.786361
     48          1           0       -0.676817    2.052907   -2.802520
     49         29           0       -0.129900   -0.003394   -1.155120
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1928783      0.1767902      0.1186751
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2226.4863140701 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13241 LenP2D=   52022.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.49D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000037    0.000004    0.000230 Ang=  -0.03 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.59084952     A.U. after   11 cycles
            NFock= 11  Conv=0.62D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13241 LenP2D=   52022.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000024667    0.000014072   -0.000008300
      3        6           0.000001829   -0.000137212   -0.000061524
      4        6           0.000028717    0.000090174    0.000032016
      5        7          -0.000036214    0.000108141    0.000051013
      6        6          -0.000066437   -0.000031670   -0.000086262
      7        7           0.000159991   -0.000009332    0.000074979
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000002076   -0.000002007    0.000024958
     10        6           0.000106153   -0.000010355    0.000029352
     11        6          -0.000066054   -0.000007319   -0.000011105
     12        7          -0.000134995   -0.000043552   -0.000016039
     13        6          -0.000011094   -0.000012479   -0.000051860
     14        7           0.000112975    0.000007000    0.000048979
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000019635   -0.000004067   -0.000021896
     17        6          -0.000017721    0.000032350    0.000032622
     18        6          -0.000008403   -0.000049833    0.000028518
     19        7          -0.000033434   -0.000002009   -0.000028299
     20        6          -0.000026804    0.000014034   -0.000039461
     21        7           0.000072705    0.000028279    0.000021098
     22        1           0.000010531   -0.000008301    0.000006655
     23        1           0.000012957    0.000000481   -0.000007503
     24        1          -0.000013089    0.000006110    0.000015289
     25        1          -0.000002528   -0.000002515    0.000013775
     26        1           0.000001100    0.000002519   -0.000013496
     27        1          -0.000013057   -0.000027828   -0.000000869
     28        1           0.000011069   -0.000005977   -0.000000980
     29        1           0.000016505    0.000008449    0.000012412
     30        1           0.000010887   -0.000009901    0.000005012
     31        1           0.000004707   -0.000004641   -0.000001987
     32        1          -0.000008808   -0.000002771    0.000002308
     33        1          -0.000008355    0.000020354    0.000002905
     34        1          -0.000013541    0.000009997   -0.000022858
     35        1          -0.000008984    0.000016502    0.000033222
     36        1           0.000021233   -0.000004761   -0.000001252
     37        1           0.000030596    0.000009505    0.000019661
     38        1           0.000005547    0.000002345   -0.000006215
     39        1           0.000007654    0.000003866   -0.000006106
     40        1          -0.000000197    0.000001063    0.000004324
     41        1          -0.000009525    0.000002278    0.000006195
     42        1          -0.000006058   -0.000009200   -0.000001141
     43        1           0.000004949    0.000000076   -0.000002916
     44        1           0.000005538   -0.000001629    0.000001595
     45        1           0.000002316    0.000000228   -0.000002627
     46        8           0.000111066    0.000087522   -0.000060440
     47        1          -0.000144187   -0.000042332    0.000003962
     48        1          -0.000014493   -0.000033696   -0.000014877
     49       29          -0.000076756   -0.000030529   -0.000013462
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000159991 RMS     0.000039562

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000112781 RMS     0.000019016
 Search for a local minimum.
 Step number  28 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   21   22   23   24   25
                                                     26   27   28
 DE= -2.12D-06 DEPred=-1.67D-06 R= 1.27D+00
 TightC=F SS=  1.41D+00  RLast= 2.13D-02 DXNew= 4.0447D+00 6.3827D-02
 Trust test= 1.27D+00 RLast= 2.13D-02 DXMaxT set to 2.41D+00
 ITU=  1  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00107   0.00127   0.00220   0.00232   0.00243
     Eigenvalues ---    0.00260   0.00358   0.00778   0.01141   0.01325
     Eigenvalues ---    0.01410   0.01506   0.01597   0.01695   0.01835
     Eigenvalues ---    0.01850   0.01858   0.01889   0.01924   0.02045
     Eigenvalues ---    0.02052   0.02178   0.02227   0.02277   0.02324
     Eigenvalues ---    0.02515   0.02801   0.03749   0.03814   0.03888
     Eigenvalues ---    0.04048   0.04229   0.04258   0.04822   0.05011
     Eigenvalues ---    0.05275   0.05308   0.05317   0.05341   0.05366
     Eigenvalues ---    0.05409   0.05571   0.05614   0.05626   0.06221
     Eigenvalues ---    0.07836   0.09178   0.09392   0.09458   0.09523
     Eigenvalues ---    0.10345   0.10850   0.12656   0.12942   0.13034
     Eigenvalues ---    0.13520   0.13760   0.13887   0.15222   0.15518
     Eigenvalues ---    0.15914   0.15980   0.15997   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16002   0.16002   0.16006   0.16013
     Eigenvalues ---    0.16019   0.16027   0.16038   0.16074   0.16114
     Eigenvalues ---    0.16144   0.16298   0.16338   0.22065   0.22185
     Eigenvalues ---    0.22587   0.22797   0.22915   0.23475   0.23499
     Eigenvalues ---    0.23604   0.23996   0.24365   0.24815   0.25107
     Eigenvalues ---    0.27253   0.27274   0.28096   0.30492   0.31892
     Eigenvalues ---    0.32075   0.32278   0.33692   0.33715   0.33763
     Eigenvalues ---    0.33873   0.33898   0.33959   0.34026   0.34030
     Eigenvalues ---    0.34080   0.34100   0.34167   0.34240   0.34278
     Eigenvalues ---    0.34369   0.34476   0.36139   0.36209   0.36335
     Eigenvalues ---    0.36346   0.36371   0.36431   0.39359   0.39817
     Eigenvalues ---    0.40409   0.42610   0.42792   0.43028   0.45283
     Eigenvalues ---    0.45421   0.45539   0.45559   0.45589   0.47022
     Eigenvalues ---    0.47647   0.49397   0.49745   0.49889   0.53481
     Eigenvalues ---    0.54568   0.54695   0.611641000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    28   27   26   25   24
 RFO step:  Lambda=-3.08605921D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.36432   -0.25758   -0.13498   -0.00357    0.03180
 Iteration  1 RMS(Cart)=  0.00293975 RMS(Int)=  0.00000272
 Iteration  2 RMS(Cart)=  0.00000411 RMS(Int)=  0.00000052
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000052
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20991   0.00001   0.00000   0.00000   0.00000  -5.20991
    Y1       -5.52915  -0.00001   0.00000   0.00000   0.00000  -5.52915
    Z1        5.76084   0.00000   0.00000   0.00000   0.00000   5.76084
    X8       -3.00087   0.00000   0.00000   0.00000   0.00000  -3.00087
    Y8        7.49961  -0.00001   0.00000   0.00000   0.00000   7.49961
    Z8        5.36566   0.00002   0.00000   0.00000   0.00000   5.36566
   X15       10.88575   0.00001   0.00000   0.00000   0.00000  10.88575
   Y15        0.42121   0.00000   0.00000   0.00000   0.00000   0.42121
   Z15        4.21897  -0.00003   0.00000   0.00000   0.00000   4.21897
    R1        2.91940   0.00001   0.00009   0.00000   0.00010   2.91949
    R2        2.06810   0.00000   0.00000   0.00000   0.00000   2.06809
    R3        2.07350   0.00000  -0.00002  -0.00001  -0.00003   2.07347
    R4        2.07257   0.00000   0.00000   0.00002   0.00002   2.07259
    R5        2.84389   0.00001   0.00000  -0.00005  -0.00005   2.84385
    R6        2.07783   0.00000  -0.00002   0.00001  -0.00001   2.07782
    R7        2.07742  -0.00001  -0.00002   0.00000  -0.00002   2.07740
    R8        2.61572   0.00003   0.00002   0.00004   0.00006   2.61578
    R9        2.65363  -0.00006   0.00005  -0.00010  -0.00005   2.65358
   R10        2.66467   0.00002  -0.00008  -0.00006  -0.00014   2.66453
   R11        2.03546  -0.00001   0.00001   0.00000   0.00000   2.03546
   R12        2.58094   0.00000  -0.00001   0.00002   0.00001   2.58095
   R13        1.91807   0.00001  -0.00001   0.00002   0.00001   1.91807
   R14        2.54192  -0.00003   0.00004  -0.00001   0.00003   2.54196
   R15        2.03607   0.00000   0.00001   0.00001   0.00002   2.03608
   R16        3.73996  -0.00003   0.00003  -0.00018  -0.00015   3.73981
   R17        2.91931  -0.00001   0.00002  -0.00006  -0.00004   2.91927
   R18        2.07342  -0.00001   0.00000   0.00000   0.00000   2.07342
   R19        2.06805  -0.00001   0.00002  -0.00001   0.00000   2.06805
   R20        2.07262   0.00000  -0.00003   0.00000  -0.00002   2.07260
   R21        2.84364   0.00001   0.00003   0.00003   0.00006   2.84370
   R22        2.07776   0.00002   0.00001   0.00005   0.00006   2.07782
   R23        2.07759  -0.00002  -0.00001  -0.00002  -0.00003   2.07755
   R24        2.61588   0.00000   0.00008  -0.00001   0.00007   2.61595
   R25        2.65399  -0.00006  -0.00008  -0.00010  -0.00017   2.65382
   R26        2.66375   0.00006  -0.00009   0.00004  -0.00006   2.66369
   R27        2.03583   0.00001  -0.00001   0.00000  -0.00001   2.03582
   R28        2.58209  -0.00002   0.00007   0.00001   0.00008   2.58217
   R29        1.91808   0.00000   0.00000   0.00000   0.00000   1.91808
   R30        2.54212  -0.00002  -0.00001  -0.00002  -0.00003   2.54209
   R31        2.03669   0.00001   0.00000   0.00001   0.00001   2.03670
   R32        3.74648  -0.00002   0.00014  -0.00011   0.00003   3.74652
   R33        2.91660   0.00002  -0.00003   0.00005   0.00001   2.91661
   R34        2.07301   0.00000  -0.00001  -0.00001  -0.00002   2.07299
   R35        2.07292  -0.00001   0.00001  -0.00002   0.00000   2.07291
   R36        2.06801   0.00000   0.00001   0.00001   0.00001   2.06803
   R37        2.84435   0.00001   0.00004   0.00004   0.00008   2.84443
   R38        2.07807  -0.00001   0.00001  -0.00001   0.00000   2.07806
   R39        2.07817  -0.00001  -0.00002  -0.00002  -0.00004   2.07814
   R40        2.61974  -0.00002  -0.00003  -0.00002  -0.00005   2.61969
   R41        2.65388   0.00004   0.00010   0.00007   0.00018   2.65406
   R42        2.65471   0.00000   0.00011  -0.00002   0.00009   2.65480
   R43        2.03512   0.00000   0.00001  -0.00001   0.00000   2.03512
   R44        2.58249  -0.00001  -0.00011   0.00000  -0.00012   2.58237
   R45        1.91817   0.00000  -0.00001   0.00000  -0.00001   1.91816
   R46        2.54682  -0.00001   0.00000  -0.00002  -0.00001   2.54681
   R47        2.03846   0.00000   0.00000   0.00000   0.00000   2.03846
   R48        3.74450   0.00000   0.00017   0.00005   0.00022   3.74473
   R49        1.84578   0.00011  -0.00006   0.00013   0.00008   1.84586
   R50        1.84573  -0.00002   0.00000   0.00000   0.00000   1.84573
   R51        3.83820   0.00007  -0.00037   0.00033  -0.00003   3.83817
    A1        1.91637  -0.00002   0.00002  -0.00014  -0.00012   1.91625
    A2        1.94731  -0.00002  -0.00012  -0.00003  -0.00015   1.94716
    A3        1.94403   0.00003  -0.00001   0.00013   0.00012   1.94415
    A4        1.87211   0.00002   0.00009   0.00007   0.00016   1.87227
    A5        1.87986  -0.00001  -0.00005  -0.00006  -0.00010   1.87976
    A6        1.90155  -0.00001   0.00007   0.00002   0.00009   1.90164
    A7        1.96351   0.00001  -0.00005  -0.00004  -0.00009   1.96341
    A8        1.91122  -0.00001  -0.00014   0.00000  -0.00014   1.91108
    A9        1.90954   0.00000   0.00008   0.00004   0.00012   1.90965
   A10        1.91233   0.00001  -0.00007   0.00010   0.00003   1.91236
   A11        1.90639  -0.00001   0.00017  -0.00008   0.00009   1.90647
   A12        1.85786   0.00000   0.00002  -0.00001   0.00001   1.85787
   A13        2.29140  -0.00003  -0.00010  -0.00026  -0.00036   2.29105
   A14        2.16456   0.00005   0.00014   0.00023   0.00037   2.16493
   A15        1.82710  -0.00002  -0.00004   0.00002  -0.00002   1.82708
   A16        1.91020   0.00000   0.00005  -0.00002   0.00003   1.91023
   A17        2.23473  -0.00002  -0.00014  -0.00014  -0.00029   2.23444
   A18        2.13816   0.00002   0.00008   0.00017   0.00025   2.13841
   A19        1.91384   0.00004  -0.00001   0.00001   0.00000   1.91384
   A20        2.18306  -0.00001  -0.00002   0.00006   0.00004   2.18310
   A21        2.18628  -0.00003   0.00003  -0.00007  -0.00004   2.18624
   A22        1.90599  -0.00001   0.00001  -0.00002  -0.00001   1.90598
   A23        2.17243   0.00001   0.00001   0.00000   0.00001   2.17244
   A24        2.20474   0.00000  -0.00003   0.00002   0.00000   2.20474
   A25        1.86759   0.00000  -0.00002   0.00002   0.00000   1.86759
   A26        2.07189  -0.00004   0.00046  -0.00016   0.00029   2.07218
   A27        2.32815   0.00004  -0.00030   0.00048   0.00017   2.32833
   A28        1.94660   0.00000  -0.00004   0.00000  -0.00004   1.94657
   A29        1.91621   0.00000  -0.00002   0.00004   0.00001   1.91622
   A30        1.94455   0.00001   0.00002   0.00002   0.00004   1.94459
   A31        1.87297   0.00000  -0.00005  -0.00004  -0.00009   1.87288
   A32        1.90165  -0.00001   0.00009  -0.00002   0.00006   1.90172
   A33        1.87924   0.00000   0.00000   0.00000   0.00001   1.87925
   A34        1.96202  -0.00003   0.00002  -0.00008  -0.00006   1.96197
   A35        1.91115   0.00000  -0.00004  -0.00003  -0.00006   1.91108
   A36        1.90993   0.00002   0.00000   0.00010   0.00010   1.91003
   A37        1.91196   0.00002  -0.00009   0.00001  -0.00008   1.91187
   A38        1.90796   0.00001   0.00012   0.00009   0.00022   1.90818
   A39        1.85791  -0.00001  -0.00002  -0.00010  -0.00011   1.85779
   A40        2.28805   0.00000  -0.00025  -0.00014  -0.00039   2.28765
   A41        2.16795   0.00000   0.00029   0.00014   0.00042   2.16838
   A42        1.82711   0.00000  -0.00003   0.00001  -0.00002   1.82710
   A43        1.91026  -0.00003   0.00002  -0.00005  -0.00003   1.91023
   A44        2.23343  -0.00002  -0.00006  -0.00013  -0.00019   2.23323
   A45        2.13942   0.00005   0.00003   0.00018   0.00021   2.13963
   A46        1.91375   0.00004   0.00002   0.00006   0.00007   1.91382
   A47        2.18351  -0.00001   0.00005   0.00007   0.00012   2.18363
   A48        2.18591  -0.00004  -0.00007  -0.00012  -0.00019   2.18573
   A49        1.90532  -0.00002  -0.00003  -0.00007  -0.00010   1.90522
   A50        2.17317  -0.00001   0.00000  -0.00006  -0.00006   2.17311
   A51        2.20469   0.00003   0.00002   0.00014   0.00016   2.20485
   A52        1.86831   0.00001   0.00001   0.00005   0.00006   1.86837
   A53        2.06656   0.00002   0.00031  -0.00004   0.00027   2.06684
   A54        2.33951  -0.00002  -0.00013   0.00007  -0.00005   2.33946
   A55        1.94645  -0.00001   0.00001  -0.00006  -0.00006   1.94639
   A56        1.94626   0.00000   0.00000  -0.00001  -0.00001   1.94625
   A57        1.91646   0.00001   0.00004   0.00004   0.00008   1.91654
   A58        1.89847   0.00001  -0.00001   0.00004   0.00003   1.89850
   A59        1.87670   0.00000   0.00003   0.00003   0.00006   1.87676
   A60        1.87688   0.00000  -0.00007  -0.00003  -0.00009   1.87679
   A61        1.96912   0.00001   0.00005   0.00002   0.00007   1.96919
   A62        1.90953   0.00000  -0.00005  -0.00004  -0.00008   1.90945
   A63        1.91000   0.00000   0.00005   0.00001   0.00006   1.91006
   A64        1.90753   0.00000  -0.00006  -0.00002  -0.00008   1.90745
   A65        1.90777   0.00000  -0.00004   0.00000  -0.00004   1.90772
   A66        1.85649   0.00000   0.00005   0.00003   0.00008   1.85657
   A67        2.29891   0.00000   0.00026   0.00009   0.00035   2.29926
   A68        2.15493   0.00000  -0.00025  -0.00007  -0.00033   2.15460
   A69        1.82935   0.00000  -0.00001  -0.00002  -0.00003   1.82932
   A70        1.90698  -0.00002   0.00000   0.00000  -0.00001   1.90697
   A71        2.24120   0.00000   0.00000   0.00000   0.00000   2.24120
   A72        2.13501   0.00001   0.00001   0.00000   0.00001   2.13502
   A73        1.91308   0.00001   0.00000   0.00001   0.00000   1.91308
   A74        2.18441  -0.00001  -0.00006  -0.00006  -0.00012   2.18429
   A75        2.18568   0.00000   0.00006   0.00006   0.00012   2.18580
   A76        1.90144  -0.00003   0.00006  -0.00003   0.00003   1.90147
   A77        2.17098   0.00001   0.00005   0.00002   0.00007   2.17105
   A78        2.21073   0.00002  -0.00011   0.00001  -0.00010   2.21064
   A79        1.87393   0.00004  -0.00004   0.00004   0.00000   1.87393
   A80        2.14869   0.00000   0.00003   0.00001   0.00005   2.14874
   A81        2.26055  -0.00003   0.00001  -0.00006  -0.00004   2.26051
   A82        1.97051  -0.00007   0.00015  -0.00032  -0.00017   1.97035
   A83        2.15688   0.00008   0.00009   0.00042   0.00050   2.15739
   A84        2.14712  -0.00001  -0.00019  -0.00002  -0.00021   2.14691
   A85        2.54249   0.00001  -0.00047  -0.00004  -0.00050   2.54199
   A86        1.71776  -0.00002   0.00069  -0.00003   0.00066   1.71842
   A87        1.56041   0.00002  -0.00007   0.00016   0.00009   1.56050
   A88        1.69755   0.00000  -0.00014  -0.00031  -0.00046   1.69709
   A89        1.55792   0.00000   0.00009  -0.00014  -0.00006   1.55786
   A90        2.70024  -0.00001  -0.00069   0.00063  -0.00006   2.70019
    D1       -3.12883   0.00001   0.00029  -0.00031  -0.00002  -3.12885
    D2        1.02340  -0.00001   0.00051  -0.00041   0.00011   1.02351
    D3       -1.00663   0.00000   0.00052  -0.00041   0.00011  -1.00653
    D4        1.08117   0.00000   0.00023  -0.00028  -0.00005   1.08112
    D5       -1.04979  -0.00001   0.00046  -0.00039   0.00008  -1.04971
    D6       -3.07982   0.00000   0.00047  -0.00039   0.00008  -3.07974
    D7       -1.04806   0.00000   0.00024  -0.00039  -0.00015  -1.04820
    D8        3.10417  -0.00001   0.00047  -0.00049  -0.00002   3.10415
    D9        1.07414   0.00000   0.00047  -0.00049  -0.00002   1.07412
   D10       -0.17710   0.00000  -0.00224   0.00296   0.00072  -0.17638
   D11        2.94514  -0.00001  -0.00191   0.00234   0.00043   2.94557
   D12        1.95323   0.00001  -0.00251   0.00300   0.00049   1.95373
   D13       -1.20771  -0.00001  -0.00218   0.00238   0.00020  -1.20751
   D14       -2.30108   0.00000  -0.00243   0.00300   0.00057  -2.30051
   D15        0.82116  -0.00001  -0.00210   0.00237   0.00028   0.82143
   D16        3.11580   0.00001   0.00009   0.00007   0.00016   3.11596
   D17       -0.01079  -0.00002   0.00075  -0.00048   0.00027  -0.01051
   D18       -0.00921   0.00002  -0.00020   0.00060   0.00041  -0.00880
   D19       -3.13579  -0.00001   0.00046   0.00005   0.00052  -3.13528
   D20       -3.11573  -0.00001  -0.00019  -0.00009  -0.00028  -3.11601
   D21        0.02699   0.00000  -0.00030   0.00004  -0.00026   0.02673
   D22        0.01083  -0.00002   0.00007  -0.00058  -0.00051   0.01032
   D23       -3.12964  -0.00001  -0.00004  -0.00045  -0.00049  -3.13013
   D24        0.00441  -0.00001   0.00025  -0.00042  -0.00017   0.00425
   D25       -2.97341  -0.00004  -0.00041  -0.00222  -0.00263  -2.97604
   D26        3.13199   0.00001  -0.00036   0.00009  -0.00027   3.13172
   D27        0.15416  -0.00001  -0.00103  -0.00171  -0.00274   0.15143
   D28       -0.00852   0.00002   0.00009   0.00034   0.00043  -0.00809
   D29        3.12612   0.00001   0.00021   0.00005   0.00026   3.12637
   D30        3.13195   0.00001   0.00020   0.00021   0.00041   3.13236
   D31       -0.01660  -0.00001   0.00032  -0.00008   0.00024  -0.01636
   D32        0.00254  -0.00001  -0.00021   0.00004  -0.00016   0.00237
   D33        2.94605   0.00001   0.00071   0.00212   0.00283   2.94889
   D34       -3.13194   0.00001  -0.00033   0.00034   0.00001  -3.13193
   D35       -0.18842   0.00003   0.00059   0.00242   0.00301  -0.18541
   D36        0.46013   0.00002  -0.00039  -0.00078  -0.00117   0.45897
   D37        2.49034   0.00000   0.00007  -0.00148  -0.00141   2.48893
   D38       -1.07260  -0.00001  -0.00047  -0.00076  -0.00123  -1.07383
   D39       -2.46522   0.00000  -0.00134  -0.00307  -0.00441  -2.46963
   D40       -0.43502  -0.00002  -0.00087  -0.00377  -0.00465  -0.43966
   D41        2.28523  -0.00003  -0.00142  -0.00306  -0.00448   2.28076
   D42       -1.07966   0.00001   0.00010   0.00031   0.00041  -1.07924
   D43        1.04977   0.00001  -0.00003   0.00025   0.00022   1.05000
   D44        3.08005   0.00000  -0.00007   0.00018   0.00010   3.08016
   D45        3.12982   0.00000   0.00020   0.00033   0.00054   3.13035
   D46       -1.02394   0.00000   0.00007   0.00027   0.00035  -1.02359
   D47        1.00634   0.00000   0.00003   0.00020   0.00023   1.00657
   D48        1.04959   0.00000   0.00020   0.00030   0.00049   1.05008
   D49       -3.10417   0.00000   0.00007   0.00024   0.00031  -3.10386
   D50       -1.07389   0.00000   0.00002   0.00016   0.00019  -1.07371
   D51        0.13677   0.00001  -0.00054  -0.00015  -0.00070   0.13608
   D52       -2.98987  -0.00001  -0.00089  -0.00166  -0.00255  -2.99242
   D53       -1.99220   0.00001  -0.00044  -0.00007  -0.00052  -1.99272
   D54        1.16435   0.00000  -0.00079  -0.00158  -0.00237   1.16198
   D55        2.26137   0.00002  -0.00044  -0.00001  -0.00046   2.26091
   D56       -0.86527   0.00000  -0.00079  -0.00152  -0.00231  -0.86758
   D57       -3.12274   0.00000  -0.00035  -0.00040  -0.00075  -3.12349
   D58        0.00553  -0.00001  -0.00108  -0.00090  -0.00197   0.00356
   D59        0.00608   0.00001  -0.00006   0.00089   0.00084   0.00691
   D60        3.13434   0.00001  -0.00078   0.00039  -0.00039   3.13396
   D61        3.12234  -0.00001   0.00046  -0.00020   0.00026   3.12261
   D62       -0.02426   0.00002   0.00033   0.00109   0.00141  -0.02285
   D63       -0.00760  -0.00002   0.00019  -0.00137  -0.00118  -0.00878
   D64        3.12898   0.00000   0.00006  -0.00009  -0.00003   3.12895
   D65       -0.00245   0.00000  -0.00010  -0.00011  -0.00021  -0.00266
   D66        3.01666   0.00001   0.00131   0.00045   0.00176   3.01842
   D67       -3.13158   0.00001   0.00058   0.00036   0.00094  -3.13064
   D68       -0.11247   0.00002   0.00199   0.00091   0.00290  -0.10956
   D69        0.00639   0.00002  -0.00026   0.00136   0.00110   0.00748
   D70       -3.13104   0.00002  -0.00007   0.00093   0.00086  -3.13018
   D71       -3.13019   0.00000  -0.00013   0.00008  -0.00005  -3.13024
   D72        0.01557   0.00000   0.00007  -0.00036  -0.00029   0.01528
   D73       -0.00242  -0.00001   0.00022  -0.00077  -0.00054  -0.00296
   D74       -2.99394  -0.00003  -0.00156  -0.00143  -0.00299  -2.99693
   D75        3.13492  -0.00001   0.00002  -0.00032  -0.00031   3.13461
   D76        0.14339  -0.00003  -0.00176  -0.00099  -0.00275   0.14064
   D77       -0.28000  -0.00002   0.00183  -0.00049   0.00134  -0.27866
   D78       -2.31580   0.00000   0.00113   0.00013   0.00126  -2.31453
   D79        1.25350   0.00002   0.00186  -0.00041   0.00145   1.25495
   D80        2.69837   0.00000   0.00374   0.00024   0.00398   2.70235
   D81        0.66258   0.00002   0.00304   0.00086   0.00390   0.66648
   D82       -2.05132   0.00004   0.00377   0.00032   0.00409  -2.04723
   D83       -1.06456   0.00000   0.00014  -0.00010   0.00003  -1.06453
   D84        3.09120   0.00000   0.00021  -0.00006   0.00014   3.09135
   D85        1.06350   0.00000   0.00015  -0.00008   0.00007   1.06357
   D86        1.06167   0.00000   0.00013  -0.00011   0.00002   1.06170
   D87       -1.06575   0.00000   0.00020  -0.00006   0.00013  -1.06561
   D88       -3.09345   0.00000   0.00014  -0.00009   0.00006  -3.09339
   D89        3.14020   0.00000   0.00007  -0.00012  -0.00005   3.14015
   D90        1.01278   0.00000   0.00014  -0.00008   0.00006   1.01284
   D91       -1.01492   0.00000   0.00009  -0.00010  -0.00002  -1.01494
   D92        0.00371  -0.00001  -0.00184  -0.00264  -0.00448  -0.00078
   D93       -3.13771  -0.00001  -0.00186  -0.00210  -0.00396   3.14152
   D94        2.13226  -0.00001  -0.00190  -0.00269  -0.00460   2.12766
   D95       -1.00916  -0.00001  -0.00192  -0.00215  -0.00407  -1.01323
   D96       -2.12562  -0.00001  -0.00190  -0.00267  -0.00457  -2.13019
   D97        1.01615  -0.00001  -0.00192  -0.00213  -0.00405   1.01210
   D98       -3.14020  -0.00001   0.00011  -0.00019  -0.00008  -3.14028
   D99        0.00112   0.00000   0.00031   0.00022   0.00053   0.00165
   D100       0.00123  -0.00001   0.00013  -0.00065  -0.00053   0.00071
   D101      -3.14063   0.00000   0.00032  -0.00024   0.00008  -3.14055
   D102       3.14018   0.00000  -0.00020   0.00029   0.00009   3.14027
   D103      -0.00706   0.00000  -0.00009  -0.00005  -0.00014  -0.00720
   D104      -0.00127   0.00001  -0.00021   0.00071   0.00049  -0.00078
   D105       3.13467   0.00000  -0.00010   0.00037   0.00026   3.13494
   D106      -0.00077   0.00001   0.00000   0.00038   0.00038  -0.00039
   D107      -3.13629   0.00001  -0.00067   0.00023  -0.00045  -3.13674
   D108       3.14107   0.00000  -0.00018  -0.00001  -0.00018   3.14089
   D109       0.00555   0.00000  -0.00086  -0.00016  -0.00101   0.00454
   D110       0.00084   0.00000   0.00023  -0.00050  -0.00027   0.00057
   D111       3.13540   0.00000   0.00004  -0.00032  -0.00027   3.13513
   D112      -3.13510   0.00000   0.00012  -0.00016  -0.00004  -3.13514
   D113      -0.00054   0.00000  -0.00007   0.00002  -0.00004  -0.00058
   D114      -0.00005   0.00000  -0.00014   0.00008  -0.00006  -0.00011
   D115       3.13495   0.00000   0.00060   0.00024   0.00084   3.13579
   D116      -3.13441   0.00000   0.00005  -0.00011  -0.00007  -3.13448
   D117       0.00059   0.00000   0.00078   0.00005   0.00083   0.00142
   D118      -1.48167   0.00002   0.00130   0.00168   0.00298  -1.47869
   D119       1.12530   0.00002   0.00104   0.00147   0.00251   1.12781
   D120       2.93779   0.00001   0.00047   0.00084   0.00131   2.93910
   D121       1.66744   0.00002   0.00046   0.00149   0.00195   1.66939
   D122      -2.00878   0.00002   0.00020   0.00128   0.00148  -2.00730
   D123      -0.19629   0.00000  -0.00037   0.00066   0.00029  -0.19600
   D124      -0.41907   0.00004  -0.00089   0.00207   0.00118  -0.41789
   D125      -2.96200   0.00003  -0.00042   0.00211   0.00169  -2.96031
   D126       1.47835   0.00004   0.00015   0.00281   0.00296   1.48131
   D127       2.87371   0.00001  -0.00128   0.00144   0.00017   2.87388
   D128       0.33078   0.00000  -0.00081   0.00148   0.00067   0.33145
   D129      -1.51206   0.00001  -0.00024   0.00218   0.00194  -1.51012
         Item               Value     Threshold  Converged?
 Maximum Force            0.000113     0.000450     YES
 RMS     Force            0.000019     0.000300     YES
 Maximum Displacement     0.012242     0.001800     NO 
 RMS     Displacement     0.002940     0.001200     NO 
 Predicted change in Energy=-1.025652D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756964   -2.925901    3.048503
      2          6           0       -1.846542   -3.940681    2.321756
      3          6           0       -0.943062   -3.284273    1.313005
      4          6           0       -0.921149   -1.995072    0.809497
      5          7           0        0.131399   -3.931322    0.681596
      6          6           0        0.769887   -3.056282   -0.150266
      7          7           0        0.150539   -1.863378   -0.097292
      8          6           0       -1.587995    3.968625    2.839382
      9          6           0       -0.666496    4.669504    1.816614
     10          6           0       -0.051144    3.702371    0.841686
     11          6           0       -0.282177    2.354077    0.629527
     12          7           0        0.953416    4.040701   -0.079488
     13          6           0        1.309267    2.934481   -0.798353
     14          7           0        0.570632    1.886655   -0.390816
     15          6           0        5.760490    0.222896    2.232582
     16          6           0        6.000222   -0.177057    0.761301
     17          6           0        4.726181   -0.262118   -0.035718
     18          6           0        3.402109   -0.048814    0.315149
     19          7           0        4.685901   -0.607381   -1.396490
     20          6           0        3.391134   -0.599913   -1.833453
     21          7           0        2.585073   -0.261682   -0.807688
     22          1           0       -3.383975   -3.447062    3.778527
     23          1           0       -3.428996   -2.413623    2.348602
     24          1           0       -2.167658   -2.176009    3.590055
     25          1           0       -2.467202   -4.698453    1.822217
     26          1           0       -1.234700   -4.477340    3.060766
     27          1           0       -1.582073   -1.178518    1.047422
     28          1           0        0.391887   -4.902175    0.822371
     29          1           0        1.636479   -3.299705   -0.742432
     30          1           0       -2.433865    3.473528    2.346182
     31          1           0       -2.002165    4.707547    3.532272
     32          1           0       -1.037884    3.227856    3.432298
     33          1           0       -1.239485    5.430613    1.267638
     34          1           0        0.131396    5.205492    2.350236
     35          1           0       -0.979216    1.712520    1.142494
     36          1           0        1.351308    4.967256   -0.195310
     37          1           0        2.067317    2.921884   -1.564380
     38          1           0        5.291889    1.211760    2.309537
     39          1           0        5.128136   -0.508730    2.750388
     40          1           0        6.715579    0.268399    2.764883
     41          1           0        6.516288   -1.147463    0.725947
     42          1           0        6.676197    0.550912    0.289640
     43          1           0        3.001285    0.235231    1.273510
     44          1           0        5.495865   -0.823849   -1.968698
     45          1           0        3.087736   -0.825064   -2.843833
     46          8           0       -1.234680    0.085622   -1.594474
     47          1           0       -1.779382   -0.687157   -1.839884
     48          1           0       -1.616653    0.931619   -1.898381
     49         29           0        0.614220   -0.059533   -0.766377
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544930   0.000000
     3  C    2.535867   1.504900   0.000000
     4  C    3.041350   2.632237   1.384211   0.000000
     5  N    3.867268   2.569526   1.404214   2.207551   0.000000
     6  C    4.763172   3.706583   2.264363   2.215157   1.365780
     7  N    4.413452   3.762354   2.281193   1.410009   2.209846
     8  C    6.996050   7.930441   7.439777   6.334887   8.367886
     9  C    7.973569   8.705342   7.974502   6.745050   8.712010
    10  C    7.491695   7.989387   7.059097   5.763575   7.637553
    11  C    6.313018   6.703347   5.717946   4.399519   6.299206
    12  N    8.490277   8.792508   7.693563   6.382386   8.050349
    13  C    8.104111   8.183035   6.942890   5.644504   7.121578
    14  N    6.786936   6.867213   5.650908   4.328275   5.932271
    15  C    9.117438   8.672385   7.621251   7.182538   7.165874
    16  C    9.459161   8.841469   7.626819   7.156317   6.967348
    17  C    8.520893   7.892414   6.564510   5.967400   5.923649
    18  C    7.326871   6.835308   5.508577   4.766850   5.089763
    19  N    8.973837   8.222472   6.796495   6.183129   6.009202
    20  C    8.187968   7.473937   5.990930   5.246660   5.296190
    21  N    7.106732   6.554972   5.106969   4.232437   4.658834
    22  H    1.094389   2.174752   3.473234   4.121763   4.709920
    23  H    1.097233   2.199270   2.830258   2.972091   4.214111
    24  H    1.096767   2.196762   2.812976   3.052544   4.101941
    25  H    2.174783   1.099535   2.140608   3.274775   2.939768
    26  H    2.173568   1.099313   2.136148   3.365736   2.797287
    27  H    2.904831   3.053427   2.216545   1.077120   3.263088
    28  H    4.333196   2.860627   2.154163   3.189903   1.015001
    29  H    5.814917   4.683111   3.298347   3.263742   2.166116
    30  H    6.445955   7.437475   6.996986   5.878374   8.011443
    31  H    7.685915   8.733923   8.361581   7.314861   9.343902
    32  H    6.400880   7.298983   6.848957   5.845655   7.758055
    33  H    8.677877   9.449911   8.720043   7.446611   9.479904
    34  H    8.657353   9.357646   8.620117   7.438403   9.287934
    35  H    5.320546   5.839657   4.999832   3.722968   5.770515
    36  H    9.471122   9.793528   8.696371   7.392408   9.024512
    37  H    8.874062   8.804268   7.473828   6.224361   7.467169
    38  H    9.080218   8.803692   7.751259   7.150926   7.465396
    39  H    8.252660   7.785123   6.828555   6.524578   6.400110
    40  H   10.000653   9.551053   8.566458   8.201612   8.082646
    41  H    9.723699   8.960223   7.781549   7.486047   6.965533
    42  H   10.425166   9.845861   8.591218   8.029443   7.942193
    43  H    6.804468   6.483709   5.286430   4.535972   5.093797
    44  H    9.884336   9.057238   7.634333   7.090007   6.742249
    45  H    8.561172   7.793425   6.290815   5.548595   5.551343
    46  O    5.739674   5.649986   4.460343   3.194787   4.814821
    47  H    5.464794   5.282914   4.169550   3.076756   4.531396
    48  H    6.375927   6.449939   5.342328   4.047450   5.775825
    49  Cu   5.842453   5.536715   4.141003   2.930366   4.161789
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.345146   0.000000
     8  C    7.990427   6.757131   0.000000
     9  C    8.100592   6.856321   1.544813   0.000000
    10  C    6.880222   5.648001   2.534481   1.504822   0.000000
    11  C    5.566589   4.301447   3.032389   2.630224   1.384299
    12  N    7.099709   5.958447   3.870887   2.571908   1.404339
    13  C    6.049810   4.985338   4.764105   3.708368   2.264972
    14  N    4.952797   3.784889   4.407771   3.761314   2.280897
    15  C    6.429393   6.422803   8.270364   7.826335   6.914943
    16  C    6.039643   6.148142   8.893038   8.309511   7.188563
    17  C    4.844867   4.848126   8.126143   7.538767   6.269757
    18  C    4.023688   3.746393   6.885688   6.408625   5.125777
    19  N    4.783864   4.882105   8.845576   8.174210   6.784024
    20  C    3.967090   3.887423   8.215756   7.586442   6.124972
    21  N    3.396600   2.999508   6.972167   6.463456   5.038233
    22  H    5.730855   5.479308   7.687649   8.781369   8.417078
    23  H    4.928283   4.370153   6.660573   7.621359   7.147451
    24  H    4.836740   4.366727   6.217399   7.229083   6.825578
    25  H    4.131121   4.309841   8.770739   9.539455   8.796171
    26  H    4.043328   4.327240   8.456249   9.248542   8.557616
    27  H    3.239163   2.186630   5.450159   5.969029   5.119487
    28  H    2.120431   3.184071   9.310175   9.681205   8.615965
    29  H    1.077449   2.165007   8.720965   8.681054   7.374725
    30  H    7.689909   6.413445   1.097208   2.198726   2.827232
    31  H    9.028976   7.809285   1.094367   2.174613   3.472192
    32  H    7.456085   6.308013   1.096772   2.196978   2.812489
    33  H    8.836029   7.549669   2.174684   1.099535   2.140189
    34  H    8.655467   7.480621   2.173801   1.099394   2.137386
    35  H    5.241380   3.949742   2.887915   3.048933   2.216148
    36  H    8.044703   6.936066   4.341212   2.864965   2.154568
    37  H    6.278655   5.359582   5.818083   4.686046   3.299422
    38  H    6.686952   6.456221   7.430602   6.906615   6.075009
    39  H    5.822211   5.892438   8.072239   7.827120   6.942727
    40  H    7.409645   7.472367   9.091015   8.646616   7.828115
    41  H    6.118208   6.458562   9.814294   9.306936   8.164891
    42  H    6.934685   6.968696   9.299398   8.556260   7.449400
    43  H    4.223782   3.796052   6.119777   5.780170   4.639489
    44  H    5.534014   5.758062   9.811549   9.081862   7.691179
    45  H    4.195957   4.153157   8.782986   8.124304   6.628219
    46  O    3.996947   2.821168   5.904374   5.741980   4.518463
    47  H    3.868635   2.853895   6.603670   6.580449   5.426378
    48  H    4.965364   3.765488   5.627666   5.354976   4.199506
    49  Cu   3.063385   1.979023   5.837577   5.538580   4.144936
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207735   0.000000
    13  C    2.215492   1.366426   0.000000
    14  N    1.409563   2.209834   1.345217   0.000000
    15  C    6.604965   6.559670   6.029316   6.048549   0.000000
    16  C    6.774404   6.630736   5.841168   5.921716   1.543406
    17  C    5.689525   5.722756   4.740798   4.691686   2.539728
    18  C    4.409840   4.782884   3.810502   3.501670   3.051612
    19  N    6.128359   6.104966   4.929930   4.915998   3.874825
    20  C    5.318415   5.527582   4.230548   4.027338   4.777395
    21  N    4.138709   4.658657   3.441399   2.974408   4.422820
    22  H    7.293187   9.474378   9.148686   7.840336   9.973955
    23  H    5.965622   8.170646   7.807476   6.480264   9.560928
    24  H    5.730746   7.864740   7.580517   6.312749   8.393629
    25  H    7.478972   9.575486   8.910151   7.582189   9.595988
    26  H    7.313446   9.338419   8.734967   7.461438   8.468222
    27  H    3.787294   5.910912   5.355697   4.012225   7.568474
    28  H    7.290044   9.005759   8.054906   6.898694   7.554928
    29  H    6.126073   7.401867   6.243018   5.306410   6.186024
    30  H    2.971504   4.204668   4.918304   4.363064   8.816291
    31  H    4.113771   4.714335   5.732683   5.474243   9.058704
    32  H    3.031519   4.118086   4.847019   4.359168   7.529077
    33  H    3.284614   2.924964   4.122514   4.311221   8.777875
    34  H    3.355957   2.817093   4.056905   4.326774   7.518431
    35  H    1.077309   3.263240   3.239943   2.187096   6.987912
    36  H    3.190193   1.015005   2.120754   3.183988   6.916972
    37  H    3.264315   2.167356   1.077774   2.165414   5.944829
    38  H    5.932752   5.703745   5.337418   5.480663   1.096978
    39  H    6.478056   6.792188   6.247641   6.031241   1.096937
    40  H    7.607785   7.451392   7.002346   7.094897   1.094353
    41  H    7.647824   7.649270   6.789612   6.767855   2.172340
    42  H    7.196242   6.713055   5.972358   6.286903   2.172818
    43  H    3.960474   4.528353   3.800196   3.377167   2.921162
    44  H    7.087719   6.918584   5.746508   5.839046   4.337794
    45  H    5.790293   5.989374   4.634773   4.439203   5.831965
    46  O    3.316524   4.767138   3.901471   2.819869   7.974811
    47  H    4.193890   5.737580   4.872453   3.774502   8.617589
    48  H    3.192887   4.424931   3.712482   2.822952   8.484656
    49  Cu   2.928753   4.171186   3.073798   1.982573   5.963021
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505208   0.000000
    18  C    2.639258   1.386280   0.000000
    19  N    2.562944   1.404468   2.211296   0.000000
    20  C    3.703903   2.264577   2.218180   1.366534   0.000000
    21  N    3.759272   2.276024   1.404857   2.208998   1.347712
    22  H   10.385554   9.511413   8.342303   9.998375   9.246766
    23  H    9.819974   8.764752   7.509411   9.118102   8.203249
    24  H    8.871973   8.020862   6.802372   8.619600   7.924562
    25  H    9.657423   8.653193   7.638011   8.846685   8.030072
    26  H    8.724910   7.930221   6.974973   8.360456   7.770853
    27  H    7.653495   6.465837   5.162802   6.751770   5.776418
    28  H    7.333750   6.407226   5.733570   6.465845   5.878634
    29  H    5.572646   4.390061   3.847625   4.120118   3.399709
    30  H    9.325902   8.419903   7.112706   9.019561   8.245780
    31  H    9.776289   9.093887   7.885369   9.862626   9.276196
    32  H    8.262117   7.578357   6.337722   8.413558   7.873763
    33  H    9.171460   8.348359   7.244015   8.869337   8.211372
    34  H    8.120324   7.529913   6.515127   8.280759   7.863324
    35  H    7.240743   6.151336   4.794039   6.627362   5.770924
    36  H    6.999390   6.225881   5.443098   6.605976   6.151241
    37  H    5.520866   4.420887   3.760233   4.397827   3.771994
    38  H    2.197176   2.827112   3.022896   4.172666   4.905038
    39  H    2.197045   2.825733   3.020112   4.171559   4.902763
    40  H    2.173593   3.475991   4.132904   4.712071   5.740261
    41  H    1.099665   2.137393   3.327746   2.854251   4.076387
    42  H    1.099703   2.137624   3.328659   2.854112   4.077200
    43  H    3.070173   2.221869   1.076939   3.267542   3.240782
    44  H    2.850546   2.155079   3.193814   1.015047   2.120927
    45  H    4.679687   3.299533   3.268113   2.167098   1.078708
    46  O    7.613309   6.171103   5.016428   5.964288   4.682437
    47  H    8.218795   6.764468   5.647964   6.480960   5.171256
    48  H    8.143700   6.717594   5.572157   6.507119   5.237149
    49  Cu   5.599699   4.181284   2.990341   4.156413   3.023560
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.173711   0.000000
    23  H    7.124748   1.764854   0.000000
    24  H    6.752277   1.769329   1.785677   0.000000
    25  H    7.219890   2.496718   2.534281   3.094786   0.000000
    26  H    6.879489   2.489184   3.095326   2.539031   1.761236
    27  H    4.652647   3.981467   2.574816   2.793364   3.711294
    28  H    5.385288   5.011322   4.808474   4.652238   3.035718
    29  H    3.183343   6.757644   5.999889   5.874061   5.037273
    30  H    7.006314   7.130840   5.970664   5.790972   8.188829
    31  H    8.035624   8.274520   7.358531   6.885788   9.571488
    32  H    6.578767   7.083682   6.222387   5.522956   8.213506
    33  H    7.164945   9.471880   8.215502   8.007236  10.218259
    34  H    6.773699   9.447992   8.409953   7.830030  10.252787
    35  H    4.517171   6.273183   4.947845   4.745904   6.616396
    36  H    5.407307  10.441026   9.154243   8.816935  10.586659
    37  H    3.312966   9.941163   8.601657   8.395935   9.492125
    38  H    4.383489   9.956565   9.444510   8.292258   9.765838
    39  H    4.380423   9.063493   8.775794   7.530834   8.723786
    40  H    5.486832  10.808937  10.501377   9.250293  10.482447
    41  H    4.311740  10.612334  10.156026   9.201736   9.721854
    42  H    4.312973  11.373794  10.730457   9.825610  10.653937
    43  H    2.179803   7.784982   7.037099   6.156170   7.385571
    44  H    3.183816  10.897862  10.040896   9.563349   9.632965
    45  H    2.171625   9.623595   8.482494   8.416599   8.223898
    46  O    3.915375   6.780005   5.158400   5.732780   6.006684
    47  H    4.504989   6.462069   4.821340   5.643729   5.474904
    48  H    4.502008   7.384007   5.701938   6.331184   6.801764
    49  Cu   1.981624   6.936647   5.620714   5.585411   6.141299
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.880264   0.000000
    28  H    2.799407   4.220520   0.000000
    29  H    4.908646   4.249951   2.562328   0.000000
    30  H    8.072479   4.904473   8.969909   8.484334   0.000000
    31  H    9.228948   6.402868  10.267512   9.779003   1.765213
    32  H    7.716659   5.039832   8.657561   8.196928   1.785712
    33  H   10.068905   6.621666  10.470250   9.409037   2.533769
    34  H    9.804505   6.737127  10.225808   9.174325   3.095204
    35  H    6.485322   2.954754   6.762883   5.959631   2.581863
    36  H   10.319392   6.922401   9.968040   8.289952   4.797702
    37  H    9.329727   6.078885   8.349823   6.290420   5.988109
    38  H    8.690603   7.386320   7.975079   6.559714   8.050107
    39  H    7.505457   6.955258   6.741785   5.672829   8.556029
    40  H    9.263720   8.596177   8.396265   7.129507   9.703633
    41  H    8.753130   8.104799   7.184390   5.531801  10.202155
    42  H    9.774699   8.471374   8.337416   6.425821   9.785923
    43  H    6.583781   4.801767   5.779742   4.292142   6.417013
    44  H    9.162096   7.701946   7.104463   4.746414   9.998313
    45  H    8.178438   6.088835   6.109950   3.556105   8.712189
    46  O    6.518579   2.949296   5.776242   4.519952   5.333360
    47  H    6.219207   2.935456   5.437682   4.438233   5.938248
    48  H    7.348188   3.623759   6.743135   5.461061   5.014524
    49  Cu   6.130460   3.060342   5.101444   3.397690   5.609043
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768988   0.000000
    33  H    2.496613   3.094920   0.000000
    34  H    2.489427   2.539512   1.761254   0.000000
    35  H    3.965811   2.746432   3.729291   3.859139   0.000000
    36  H    5.020767   4.679026   3.011166   2.832798   4.220707
    37  H    6.762037   5.890898   5.024836   4.928171   4.251011
    38  H    8.180394   6.737304   7.844943   6.525507   6.398399
    39  H    8.869165   7.242022   8.832946   7.601307   6.694701
    40  H    9.812950   8.325864   9.600689   8.240041   7.995467
    41  H   10.710773   9.139654  10.184131   9.152333   8.033405
    42  H   10.154125   8.749250   9.350186   8.291296   7.789868
    43  H    7.080829   5.470928   6.706426   5.839443   4.247815
    44  H   10.820234   9.395581   9.744593   9.153342   7.618356
    45  H    9.857566   8.534443   8.646532   8.490342   6.234600
    46  O    6.945125   5.931341   6.063055   6.606056   3.194222
    47  H    7.616595   6.608558   6.882970   7.478736   3.910663
    48  H    6.625575   5.832994   5.514243   6.274744   3.203600
    49  Cu   6.931732   5.582584   6.141265   6.137336   3.053358
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563312   0.000000
    38  H    5.992177   5.322559   0.000000
    39  H    7.275162   6.305153   1.783606   0.000000
    40  H    7.721231   6.884028   1.767530   1.767516   0.000000
    41  H    8.057017   6.449692   3.094001   2.536397   2.490310
    42  H    6.934963   5.504605   2.536338   3.094287   2.491625
    43  H    5.222252   4.017962   2.697004   2.694094   4.002658
    44  H    7.338879   5.094009   4.742215   4.743869   5.008742
    45  H    6.601577   4.088750   5.963570   5.963103   6.768648
    46  O    5.698714   4.352984   7.688017   7.727645   9.068848
    47  H    6.669199   5.281871   8.415846   8.295555   9.709857
    48  H    5.291087   4.200517   8.094011   8.317321   9.571414
    49  Cu   5.112536   3.411326   5.740908   5.739761   7.057189
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760798   0.000000
    43  H    3.816663   3.817412   0.000000
    44  H    2.899500   2.895383   4.225694   0.000000
    45  H    4.960064   4.958731   4.252554   2.562214   0.000000
    46  O    8.184275   8.145450   5.117725   6.802015   4.590591
    47  H    8.695603   8.807071   5.779169   7.277671   4.971496
    48  H    8.795135   8.585088   5.645458   7.326289   5.109901
    49  Cu   6.184257   6.183477   3.153745   5.085294   3.319660
                   46         47         48         49
    46  O    0.000000
    47  H    0.976787   0.000000
    48  H    0.976716   1.627986   0.000000
    49  Cu   2.031070   2.697342   2.690838   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.087401    1.155111    1.711410
      2          6           0       -5.116171   -0.313218    1.231839
      3          6           0       -3.872101   -0.696867    0.476970
      4          6           0       -2.824617    0.068472   -0.005806
      5          7           0       -3.538453   -2.016048    0.130186
      6          6           0       -2.336725   -2.030543   -0.518656
      7          7           0       -1.873534   -0.771757   -0.620284
      8          6           0        0.790045    4.948949    1.795846
      9          6           0        2.081012    4.579993    1.031828
     10          6           0        1.935186    3.309330    0.238959
     11          6           0        0.826405    2.523162   -0.023389
     12          7           0        2.996770    2.654221   -0.406052
     13          6           0        2.535640    1.521097   -1.014746
     14          7           0        1.211790    1.413011   -0.801791
     15          6           0        2.953225   -2.938944    3.020883
     16          6           0        3.061394   -3.647972    1.654252
     17          6           0        2.296098   -2.941395    0.567641
     18          6           0        1.526198   -1.788638    0.581062
     19          7           0        2.242448   -3.393559   -0.760968
     20          6           0        1.471627   -2.544154   -1.503774
     21          7           0        1.020885   -1.553801   -0.708564
     22          1           0       -6.004085    1.382400    2.264327
     23          1           0       -5.034284    1.854081    0.867289
     24          1           0       -4.239132    1.340557    2.381445
     25          1           0       -5.997812   -0.473994    0.594787
     26          1           0       -5.233237   -0.978639    2.099018
     27          1           0       -2.696617    1.135833    0.061614
     28          1           0       -4.105846   -2.833333    0.331030
     29          1           0       -1.848801   -2.921138   -0.878748
     30          1           0       -0.046976    5.127765    1.109344
     31          1           0        0.946847    5.870394    2.365049
     32          1           0        0.506589    4.162895    2.506254
     33          1           0        2.357110    5.404117    0.358355
     34          1           0        2.909929    4.470425    1.745662
     35          1           0       -0.188644    2.679495    0.301927
     36          1           0        3.959200    2.976342   -0.420323
     37          1           0        3.151309    0.832561   -1.570142
     38          1           0        3.361069   -1.921433    2.979710
     39          1           0        1.913484   -2.888834    3.366857
     40          1           0        3.524358   -3.492836    3.772294
     41          1           0        2.691333   -4.679297    1.747443
     42          1           0        4.119356   -3.723294    1.363755
     43          1           0        1.312587   -1.136315    1.410907
     44          1           0        2.709747   -4.221885   -1.115690
     45          1           0        1.275395   -2.663650   -2.557730
     46          8           0       -1.097459    1.263462   -2.413209
     47          1           0       -1.982715    1.084514   -2.785246
     48          1           0       -0.674457    2.053284   -2.802087
     49         29           0       -0.129803   -0.003396   -1.154656
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1928514      0.1767483      0.1186587
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2226.3747067465 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13240 LenP2D=   52005.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.49D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000104    0.000031    0.000409 Ang=  -0.05 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.59085050     A.U. after   12 cycles
            NFock= 12  Conv=0.51D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13240 LenP2D=   52005.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000024134    0.000014320    0.000001654
      3        6           0.000032119   -0.000057462   -0.000033521
      4        6          -0.000011787    0.000057623    0.000047025
      5        7          -0.000059437    0.000068241    0.000031830
      6        6          -0.000038548   -0.000003913   -0.000058336
      7        7           0.000185126   -0.000052368    0.000020192
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000013717    0.000025911   -0.000009357
     10        6          -0.000069925   -0.000027663   -0.000045970
     11        6           0.000018403   -0.000003296    0.000056538
     12        7           0.000031998   -0.000030443    0.000049653
     13        6          -0.000099010    0.000034924   -0.000073145
     14        7           0.000107509   -0.000018914    0.000027177
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000014108   -0.000003365   -0.000000003
     17        6           0.000016968   -0.000045677   -0.000022925
     18        6          -0.000024830    0.000014336    0.000004350
     19        7           0.000004096    0.000051126    0.000022345
     20        6          -0.000064495   -0.000000642   -0.000048229
     21        7           0.000045732   -0.000043442    0.000058926
     22        1          -0.000003397   -0.000002174    0.000000501
     23        1          -0.000001315    0.000007857   -0.000000503
     24        1          -0.000009326    0.000002154    0.000000615
     25        1           0.000002166   -0.000010979    0.000010200
     26        1          -0.000000018    0.000006061   -0.000005527
     27        1          -0.000011594   -0.000016863   -0.000027633
     28        1           0.000002395   -0.000006156   -0.000008321
     29        1           0.000013528    0.000006476    0.000013943
     30        1           0.000014075   -0.000015989    0.000004128
     31        1           0.000015215   -0.000003721    0.000001944
     32        1          -0.000007659   -0.000008764    0.000007717
     33        1          -0.000000522    0.000008490    0.000005893
     34        1           0.000000909    0.000000947   -0.000015809
     35        1          -0.000024704    0.000005727    0.000000708
     36        1           0.000018423    0.000000207    0.000013669
     37        1           0.000016816    0.000004652    0.000009853
     38        1           0.000000271    0.000003161   -0.000002054
     39        1           0.000003141    0.000002088   -0.000002800
     40        1          -0.000000282   -0.000000423   -0.000004663
     41        1          -0.000000576    0.000000573   -0.000001022
     42        1          -0.000002170   -0.000003853   -0.000001598
     43        1           0.000003258    0.000002966   -0.000002546
     44        1           0.000001706    0.000003846   -0.000008508
     45        1           0.000011112   -0.000007638   -0.000001535
     46        8           0.000078767    0.000062411   -0.000090707
     47        1          -0.000111207   -0.000024024    0.000023282
     48        1          -0.000018861   -0.000026164   -0.000001176
     49       29          -0.000035837    0.000027264    0.000036216
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000185126 RMS     0.000034184

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000075542 RMS     0.000016861
 Search for a local minimum.
 Step number  29 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   21   22   23   24   25
                                                     26   27   28   29
 DE= -9.72D-07 DEPred=-1.03D-06 R= 9.48D-01
 TightC=F SS=  1.41D+00  RLast= 1.93D-02 DXNew= 4.0447D+00 5.7841D-02
 Trust test= 9.48D-01 RLast= 1.93D-02 DXMaxT set to 2.41D+00
 ITU=  1  1  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00101   0.00133   0.00219   0.00234   0.00244
     Eigenvalues ---    0.00260   0.00275   0.00777   0.01057   0.01307
     Eigenvalues ---    0.01425   0.01504   0.01597   0.01690   0.01830
     Eigenvalues ---    0.01848   0.01857   0.01884   0.01983   0.02034
     Eigenvalues ---    0.02141   0.02191   0.02213   0.02277   0.02298
     Eigenvalues ---    0.02715   0.03011   0.03686   0.03852   0.03970
     Eigenvalues ---    0.04051   0.04224   0.04356   0.04789   0.05093
     Eigenvalues ---    0.05278   0.05308   0.05319   0.05345   0.05367
     Eigenvalues ---    0.05404   0.05570   0.05622   0.05623   0.06182
     Eigenvalues ---    0.07778   0.08834   0.09392   0.09445   0.09463
     Eigenvalues ---    0.10305   0.10856   0.12645   0.12948   0.13003
     Eigenvalues ---    0.13515   0.13742   0.13920   0.14968   0.15400
     Eigenvalues ---    0.15913   0.15980   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16002   0.16005   0.16008   0.16013
     Eigenvalues ---    0.16018   0.16028   0.16051   0.16098   0.16122
     Eigenvalues ---    0.16141   0.16234   0.16420   0.22079   0.22150
     Eigenvalues ---    0.22615   0.22794   0.23021   0.23472   0.23511
     Eigenvalues ---    0.23597   0.24210   0.24635   0.24959   0.25168
     Eigenvalues ---    0.27246   0.27276   0.28098   0.30402   0.31923
     Eigenvalues ---    0.32057   0.32375   0.33692   0.33717   0.33761
     Eigenvalues ---    0.33868   0.33900   0.33967   0.34026   0.34028
     Eigenvalues ---    0.34080   0.34102   0.34173   0.34243   0.34281
     Eigenvalues ---    0.34345   0.34479   0.36137   0.36207   0.36338
     Eigenvalues ---    0.36346   0.36372   0.36412   0.39183   0.39431
     Eigenvalues ---    0.40394   0.42618   0.42819   0.43039   0.45401
     Eigenvalues ---    0.45421   0.45531   0.45540   0.45583   0.47022
     Eigenvalues ---    0.47648   0.49450   0.49732   0.49901   0.53294
     Eigenvalues ---    0.54589   0.54697   0.598861000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    29   28   27   26   25
 RFO step:  Lambda=-2.32630176D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    0.99906    0.30729   -0.31386   -0.03482    0.04232
 Iteration  1 RMS(Cart)=  0.00185892 RMS(Int)=  0.00000149
 Iteration  2 RMS(Cart)=  0.00000266 RMS(Int)=  0.00000030
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000030
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20991  -0.00001   0.00000   0.00000   0.00000  -5.20991
    Y1       -5.52915   0.00002   0.00000   0.00000   0.00000  -5.52915
    Z1        5.76084  -0.00001   0.00000   0.00000   0.00000   5.76084
    X8       -3.00087   0.00001   0.00000   0.00000   0.00000  -3.00087
    Y8        7.49961  -0.00001   0.00000   0.00000   0.00000   7.49961
    Z8        5.36566   0.00002   0.00000   0.00000   0.00000   5.36566
   X15       10.88575   0.00001   0.00000   0.00000   0.00000  10.88575
   Y15        0.42121  -0.00001   0.00000   0.00000   0.00000   0.42121
   Z15        4.21897  -0.00002   0.00000   0.00000   0.00000   4.21897
    R1        2.91949   0.00000   0.00007  -0.00004   0.00003   2.91952
    R2        2.06809   0.00000   0.00000   0.00001   0.00001   2.06810
    R3        2.07347   0.00000  -0.00001   0.00000  -0.00001   2.07346
    R4        2.07259   0.00000  -0.00001   0.00002   0.00001   2.07260
    R5        2.84385   0.00003   0.00006  -0.00005   0.00001   2.84386
    R6        2.07782   0.00000  -0.00002   0.00001  -0.00001   2.07781
    R7        2.07740  -0.00001  -0.00001   0.00001  -0.00001   2.07739
    R8        2.61578   0.00001   0.00004   0.00002   0.00006   2.61584
    R9        2.65358  -0.00005  -0.00003  -0.00008  -0.00011   2.65347
   R10        2.66453   0.00004  -0.00003   0.00004   0.00000   2.66453
   R11        2.03546  -0.00001  -0.00001  -0.00002  -0.00002   2.03544
   R12        2.58095   0.00001   0.00000   0.00001   0.00001   2.58096
   R13        1.91807   0.00001   0.00000   0.00001   0.00001   1.91809
   R14        2.54196  -0.00004   0.00000  -0.00005  -0.00005   2.54191
   R15        2.03608   0.00000   0.00000   0.00002   0.00002   2.03610
   R16        3.73981  -0.00001  -0.00006  -0.00012  -0.00018   3.73963
   R17        2.91927   0.00000  -0.00001  -0.00001  -0.00002   2.91925
   R18        2.07342  -0.00001   0.00000  -0.00001  -0.00001   2.07341
   R19        2.06805  -0.00001   0.00000  -0.00001  -0.00001   2.06805
   R20        2.07260   0.00001  -0.00001   0.00000   0.00000   2.07259
   R21        2.84370  -0.00001   0.00002  -0.00001   0.00001   2.84371
   R22        2.07782   0.00000   0.00001   0.00002   0.00003   2.07785
   R23        2.07755  -0.00001  -0.00001  -0.00003  -0.00004   2.07751
   R24        2.61595  -0.00002   0.00003   0.00000   0.00003   2.61598
   R25        2.65382  -0.00002  -0.00008  -0.00005  -0.00013   2.65368
   R26        2.66369   0.00004  -0.00001   0.00007   0.00006   2.66374
   R27        2.03582   0.00001  -0.00001   0.00003   0.00002   2.03584
   R28        2.58217  -0.00002   0.00003  -0.00002   0.00000   2.58218
   R29        1.91808   0.00001   0.00000   0.00001   0.00001   1.91809
   R30        2.54209  -0.00001  -0.00003  -0.00001  -0.00003   2.54206
   R31        2.03670   0.00000   0.00000   0.00001   0.00001   2.03671
   R32        3.74652  -0.00001  -0.00003  -0.00008  -0.00010   3.74642
   R33        2.91661   0.00002   0.00000   0.00006   0.00006   2.91667
   R34        2.07299   0.00000   0.00000   0.00000  -0.00001   2.07298
   R35        2.07291   0.00000   0.00000  -0.00001  -0.00001   2.07290
   R36        2.06803   0.00000   0.00000   0.00000   0.00000   2.06803
   R37        2.84443  -0.00001   0.00002   0.00001   0.00003   2.84446
   R38        2.07806   0.00000   0.00000   0.00000  -0.00001   2.07806
   R39        2.07814   0.00000  -0.00001  -0.00002  -0.00003   2.07811
   R40        2.61969   0.00000  -0.00002   0.00000  -0.00002   2.61967
   R41        2.65406   0.00000   0.00006   0.00002   0.00009   2.65415
   R42        2.65480  -0.00003   0.00004  -0.00004   0.00000   2.65479
   R43        2.03512   0.00000   0.00000  -0.00001   0.00000   2.03511
   R44        2.58237   0.00002  -0.00005   0.00001  -0.00003   2.58234
   R45        1.91816   0.00001   0.00000   0.00001   0.00000   1.91817
   R46        2.54681   0.00000   0.00000  -0.00001  -0.00002   2.54679
   R47        2.03846   0.00000   0.00000   0.00000   0.00000   2.03846
   R48        3.74473  -0.00002   0.00012  -0.00007   0.00005   3.74477
   R49        1.84586   0.00008   0.00002   0.00014   0.00016   1.84602
   R50        1.84573  -0.00001   0.00000  -0.00001  -0.00001   1.84572
   R51        3.83817   0.00008   0.00008   0.00043   0.00051   3.83867
    A1        1.91625   0.00000  -0.00002  -0.00006  -0.00008   1.91617
    A2        1.94716   0.00000  -0.00002  -0.00008  -0.00010   1.94706
    A3        1.94415   0.00001  -0.00001   0.00016   0.00015   1.94430
    A4        1.87227   0.00000   0.00006   0.00004   0.00010   1.87238
    A5        1.87976   0.00000  -0.00002  -0.00008  -0.00010   1.87965
    A6        1.90164  -0.00001   0.00001   0.00001   0.00003   1.90166
    A7        1.96341   0.00004   0.00003   0.00005   0.00008   1.96349
    A8        1.91108  -0.00001  -0.00014   0.00009  -0.00005   1.91103
    A9        1.90965  -0.00001   0.00006  -0.00006   0.00000   1.90965
   A10        1.91236  -0.00001   0.00003   0.00002   0.00005   1.91240
   A11        1.90647  -0.00002   0.00005  -0.00008  -0.00003   1.90644
   A12        1.85787   0.00000  -0.00003  -0.00002  -0.00005   1.85782
   A13        2.29105   0.00002  -0.00005  -0.00011  -0.00017   2.29088
   A14        2.16493   0.00000   0.00011   0.00012   0.00022   2.16516
   A15        1.82708  -0.00002  -0.00005  -0.00001  -0.00006   1.82702
   A16        1.91023  -0.00001   0.00004  -0.00005  -0.00001   1.91022
   A17        2.23444   0.00001  -0.00009  -0.00008  -0.00017   2.23427
   A18        2.13841   0.00000   0.00005   0.00014   0.00018   2.13860
   A19        1.91384   0.00004   0.00003   0.00007   0.00010   1.91394
   A20        2.18310  -0.00001  -0.00002   0.00004   0.00002   2.18312
   A21        2.18624  -0.00003  -0.00001  -0.00011  -0.00012   2.18612
   A22        1.90598  -0.00002   0.00000  -0.00007  -0.00006   1.90591
   A23        2.17244   0.00001   0.00002   0.00002   0.00004   2.17248
   A24        2.20474   0.00001  -0.00002   0.00005   0.00003   2.20476
   A25        1.86759   0.00001  -0.00003   0.00006   0.00003   1.86762
   A26        2.07218  -0.00006   0.00019  -0.00029  -0.00010   2.07207
   A27        2.32833   0.00006  -0.00008   0.00055   0.00046   2.32879
   A28        1.94657   0.00000  -0.00001   0.00000  -0.00001   1.94656
   A29        1.91622  -0.00001   0.00000   0.00001   0.00001   1.91623
   A30        1.94459   0.00001   0.00002   0.00004   0.00006   1.94465
   A31        1.87288   0.00001  -0.00001   0.00006   0.00004   1.87292
   A32        1.90172  -0.00002   0.00001  -0.00008  -0.00007   1.90165
   A33        1.87925  -0.00001  -0.00002  -0.00002  -0.00004   1.87921
   A34        1.96197  -0.00003  -0.00003  -0.00008  -0.00011   1.96185
   A35        1.91108   0.00001   0.00000   0.00002   0.00002   1.91110
   A36        1.91003   0.00001   0.00003   0.00007   0.00010   1.91012
   A37        1.91187   0.00002  -0.00003   0.00006   0.00003   1.91191
   A38        1.90818   0.00000   0.00007  -0.00001   0.00006   1.90824
   A39        1.85779  -0.00001  -0.00004  -0.00006  -0.00010   1.85769
   A40        2.28765   0.00003  -0.00010  -0.00004  -0.00013   2.28752
   A41        2.16838  -0.00004   0.00013  -0.00002   0.00011   2.16849
   A42        1.82710   0.00001  -0.00003   0.00005   0.00002   1.82712
   A43        1.91023  -0.00002   0.00002  -0.00009  -0.00006   1.91016
   A44        2.23323   0.00000  -0.00008  -0.00007  -0.00015   2.23308
   A45        2.13963   0.00002   0.00006   0.00016   0.00022   2.13985
   A46        1.91382   0.00001   0.00004   0.00003   0.00007   1.91389
   A47        2.18363   0.00000   0.00002   0.00004   0.00006   2.18369
   A48        2.18573  -0.00001  -0.00006  -0.00007  -0.00013   2.18560
   A49        1.90522   0.00000  -0.00001  -0.00004  -0.00005   1.90517
   A50        2.17311  -0.00001  -0.00002  -0.00006  -0.00008   2.17303
   A51        2.20485   0.00001   0.00003   0.00009   0.00013   2.20498
   A52        1.86837   0.00000  -0.00001   0.00005   0.00004   1.86841
   A53        2.06684  -0.00001   0.00016  -0.00007   0.00009   2.06693
   A54        2.33946   0.00001  -0.00003   0.00008   0.00005   2.33950
   A55        1.94639   0.00000  -0.00002  -0.00002  -0.00004   1.94634
   A56        1.94625   0.00000   0.00000   0.00000   0.00000   1.94625
   A57        1.91654  -0.00001   0.00002  -0.00001   0.00001   1.91655
   A58        1.89850   0.00000   0.00002   0.00003   0.00005   1.89855
   A59        1.87676   0.00000   0.00001   0.00002   0.00003   1.87678
   A60        1.87679   0.00000  -0.00002  -0.00002  -0.00004   1.87674
   A61        1.96919   0.00000   0.00002   0.00002   0.00004   1.96923
   A62        1.90945   0.00000   0.00000   0.00001   0.00001   1.90946
   A63        1.91006   0.00000   0.00000   0.00000  -0.00001   1.91005
   A64        1.90745   0.00000  -0.00001   0.00000  -0.00001   1.90744
   A65        1.90772   0.00000  -0.00004  -0.00003  -0.00007   1.90766
   A66        1.85657   0.00000   0.00004   0.00000   0.00004   1.85661
   A67        2.29926  -0.00003   0.00011  -0.00002   0.00010   2.29936
   A68        2.15460   0.00002  -0.00011   0.00002  -0.00009   2.15450
   A69        1.82932   0.00000   0.00000   0.00000   0.00000   1.82932
   A70        1.90697  -0.00001  -0.00001  -0.00004  -0.00005   1.90692
   A71        2.24120   0.00000   0.00000   0.00000   0.00001   2.24121
   A72        2.13502   0.00001   0.00001   0.00003   0.00004   2.13506
   A73        1.91308   0.00001   0.00000   0.00002   0.00003   1.91311
   A74        2.18429   0.00000  -0.00004  -0.00002  -0.00006   2.18423
   A75        2.18580  -0.00001   0.00003   0.00000   0.00003   2.18583
   A76        1.90147  -0.00003   0.00000  -0.00007  -0.00007   1.90141
   A77        2.17105   0.00000   0.00003  -0.00001   0.00002   2.17107
   A78        2.21064   0.00003  -0.00003   0.00008   0.00004   2.21068
   A79        1.87393   0.00003   0.00001   0.00008   0.00009   1.87402
   A80        2.14874   0.00000   0.00005   0.00000   0.00006   2.14879
   A81        2.26051  -0.00004  -0.00006  -0.00008  -0.00015   2.26036
   A82        1.97035  -0.00005  -0.00005  -0.00030  -0.00035   1.97000
   A83        2.15739   0.00006   0.00019   0.00039   0.00057   2.15796
   A84        2.14691   0.00000  -0.00008   0.00001  -0.00007   2.14683
   A85        2.54199   0.00001  -0.00019  -0.00006  -0.00025   2.54174
   A86        1.71842  -0.00003   0.00024  -0.00020   0.00003   1.71846
   A87        1.56050   0.00003   0.00009   0.00023   0.00032   1.56082
   A88        1.69709   0.00002  -0.00011  -0.00009  -0.00021   1.69688
   A89        1.55786  -0.00001   0.00009  -0.00006   0.00004   1.55790
   A90        2.70019  -0.00001  -0.00040   0.00031  -0.00009   2.70009
    D1       -3.12885   0.00000   0.00012  -0.00042  -0.00030  -3.12915
    D2        1.02351  -0.00001   0.00016  -0.00054  -0.00037   1.02313
    D3       -1.00653   0.00000   0.00024  -0.00053  -0.00029  -1.00681
    D4        1.08112   0.00000   0.00007  -0.00038  -0.00032   1.08081
    D5       -1.04971  -0.00001   0.00011  -0.00050  -0.00039  -1.05010
    D6       -3.07974   0.00000   0.00019  -0.00049  -0.00030  -3.08004
    D7       -1.04820   0.00000   0.00007  -0.00046  -0.00039  -1.04859
    D8        3.10415  -0.00001   0.00012  -0.00058  -0.00046   3.10369
    D9        1.07412   0.00000   0.00020  -0.00057  -0.00037   1.07375
   D10       -0.17638   0.00000  -0.00213   0.00352   0.00139  -0.17499
   D11        2.94557   0.00000  -0.00198   0.00328   0.00130   2.94687
   D12        1.95373   0.00001  -0.00227   0.00367   0.00141   1.95513
   D13       -1.20751   0.00001  -0.00212   0.00344   0.00132  -1.20619
   D14       -2.30051   0.00000  -0.00226   0.00362   0.00136  -2.29915
   D15        0.82143   0.00000  -0.00210   0.00338   0.00127   0.82271
   D16        3.11596   0.00000  -0.00015  -0.00007  -0.00023   3.11573
   D17       -0.01051  -0.00002   0.00016  -0.00074  -0.00058  -0.01109
   D18       -0.00880   0.00000  -0.00029   0.00013  -0.00016  -0.00896
   D19       -3.13528  -0.00002   0.00003  -0.00053  -0.00050  -3.13578
   D20       -3.11601   0.00000  -0.00001   0.00009   0.00007  -3.11593
   D21        0.02673   0.00000  -0.00006   0.00013   0.00007   0.02680
   D22        0.01032   0.00000   0.00010  -0.00010   0.00001   0.01033
   D23       -3.13013   0.00000   0.00006  -0.00005   0.00000  -3.13013
   D24        0.00425   0.00000   0.00037  -0.00012   0.00025   0.00450
   D25       -2.97604  -0.00002  -0.00003  -0.00184  -0.00187  -2.97791
   D26        3.13172   0.00002   0.00007   0.00050   0.00057   3.13229
   D27        0.15143  -0.00001  -0.00032  -0.00122  -0.00155   0.14988
   D28       -0.00809   0.00000   0.00013   0.00003   0.00015  -0.00794
   D29        3.12637   0.00000   0.00004  -0.00011  -0.00007   3.12630
   D30        3.13236   0.00000   0.00017  -0.00002   0.00016   3.13251
   D31       -0.01636  -0.00001   0.00009  -0.00015  -0.00007  -0.01643
   D32        0.00237   0.00000  -0.00030   0.00005  -0.00025   0.00213
   D33        2.94889   0.00001   0.00022   0.00201   0.00223   2.95112
   D34       -3.13193   0.00000  -0.00021   0.00019  -0.00002  -3.13194
   D35       -0.18541   0.00002   0.00031   0.00215   0.00246  -0.18295
   D36        0.45897   0.00002   0.00050  -0.00036   0.00014   0.45911
   D37        2.48893   0.00002   0.00052  -0.00095  -0.00043   2.48850
   D38       -1.07383   0.00000   0.00020  -0.00061  -0.00041  -1.07424
   D39       -2.46963   0.00000  -0.00004  -0.00255  -0.00259  -2.47222
   D40       -0.43966   0.00000  -0.00002  -0.00313  -0.00316  -0.44282
   D41        2.28076  -0.00002  -0.00034  -0.00279  -0.00314   2.27762
   D42       -1.07924   0.00000   0.00018   0.00016   0.00034  -1.07890
   D43        1.05000   0.00001   0.00013   0.00020   0.00033   1.05033
   D44        3.08016   0.00001   0.00009   0.00018   0.00028   3.08043
   D45        3.13035  -0.00001   0.00020   0.00009   0.00029   3.13064
   D46       -1.02359   0.00000   0.00015   0.00012   0.00027  -1.02332
   D47        1.00657   0.00000   0.00011   0.00011   0.00022   1.00679
   D48        1.05008   0.00000   0.00021   0.00008   0.00029   1.05037
   D49       -3.10386   0.00000   0.00015   0.00012   0.00027  -3.10359
   D50       -1.07371   0.00000   0.00012   0.00010   0.00022  -1.07348
   D51        0.13608   0.00000  -0.00094   0.00257   0.00163   0.13770
   D52       -2.99242   0.00002  -0.00106   0.00286   0.00180  -2.99062
   D53       -1.99272   0.00000  -0.00090   0.00255   0.00165  -1.99106
   D54        1.16198   0.00001  -0.00102   0.00284   0.00183   1.16380
   D55        2.26091   0.00000  -0.00088   0.00259   0.00172   2.26263
   D56       -0.86758   0.00002  -0.00099   0.00288   0.00189  -0.86569
   D57       -3.12349   0.00000  -0.00035  -0.00011  -0.00046  -3.12395
   D58        0.00356   0.00001  -0.00056   0.00012  -0.00043   0.00313
   D59        0.00691  -0.00002  -0.00025  -0.00036  -0.00061   0.00630
   D60        3.13396   0.00000  -0.00046  -0.00012  -0.00058   3.13338
   D61        3.12261   0.00002   0.00028   0.00055   0.00083   3.12344
   D62       -0.02285   0.00000   0.00038   0.00038   0.00076  -0.02209
   D63       -0.00878   0.00003   0.00019   0.00078   0.00097  -0.00781
   D64        3.12895   0.00002   0.00029   0.00061   0.00090   3.12985
   D65       -0.00266   0.00000   0.00021  -0.00018   0.00003  -0.00263
   D66        3.01842   0.00001   0.00099   0.00029   0.00127   3.01969
   D67       -3.13064  -0.00002   0.00041  -0.00040   0.00001  -3.13063
   D68       -0.10956   0.00000   0.00119   0.00007   0.00125  -0.10831
   D69        0.00748  -0.00003  -0.00007  -0.00093  -0.00099   0.00649
   D70       -3.13018   0.00000   0.00007  -0.00011  -0.00004  -3.13022
   D71       -3.13024  -0.00002  -0.00016  -0.00076  -0.00092  -3.13116
   D72        0.01528   0.00001  -0.00002   0.00006   0.00004   0.01532
   D73       -0.00296   0.00002  -0.00009   0.00067   0.00059  -0.00237
   D74       -2.99693   0.00001  -0.00105   0.00012  -0.00094  -2.99787
   D75        3.13461  -0.00001  -0.00023  -0.00016  -0.00039   3.13422
   D76        0.14064  -0.00002  -0.00120  -0.00072  -0.00192   0.13873
   D77       -0.27866  -0.00002   0.00101  -0.00141  -0.00040  -0.27906
   D78       -2.31453   0.00000   0.00090  -0.00080   0.00010  -2.31443
   D79        1.25495   0.00001   0.00131  -0.00108   0.00024   1.25518
   D80        2.70235  -0.00001   0.00205  -0.00080   0.00125   2.70360
   D81        0.66648   0.00001   0.00194  -0.00018   0.00175   0.66823
   D82       -2.04723   0.00003   0.00235  -0.00046   0.00189  -2.04534
   D83       -1.06453   0.00000   0.00007  -0.00002   0.00005  -1.06448
   D84        3.09135   0.00000   0.00007  -0.00005   0.00003   3.09138
   D85        1.06357   0.00000   0.00003  -0.00005  -0.00002   1.06355
   D86        1.06170   0.00000   0.00007   0.00000   0.00008   1.06177
   D87       -1.06561   0.00000   0.00008  -0.00002   0.00006  -1.06555
   D88       -3.09339   0.00000   0.00004  -0.00002   0.00002  -3.09338
   D89        3.14015   0.00000   0.00006  -0.00003   0.00003   3.14018
   D90        1.01284   0.00000   0.00006  -0.00005   0.00001   1.01286
   D91       -1.01494   0.00000   0.00002  -0.00005  -0.00003  -1.01497
   D92       -0.00078   0.00000  -0.00074  -0.00175  -0.00249  -0.00326
   D93        3.14152  -0.00001  -0.00090  -0.00206  -0.00296   3.13856
   D94        2.12766   0.00000  -0.00073  -0.00173  -0.00246   2.12520
   D95       -1.01323  -0.00001  -0.00089  -0.00204  -0.00293  -1.01616
   D96       -2.13019   0.00000  -0.00072  -0.00174  -0.00246  -2.13265
   D97        1.01210  -0.00001  -0.00088  -0.00205  -0.00293   1.00917
   D98       -3.14028   0.00000   0.00000   0.00003   0.00003  -3.14025
   D99        0.00165   0.00000   0.00008   0.00001   0.00010   0.00175
   D100       0.00071   0.00001   0.00014   0.00030   0.00044   0.00115
   D101      -3.14055   0.00001   0.00022   0.00028   0.00050  -3.14004
   D102       3.14027   0.00000  -0.00010  -0.00013  -0.00023   3.14004
   D103      -0.00720   0.00000  -0.00001   0.00011   0.00010  -0.00710
   D104      -0.00078  -0.00001  -0.00022  -0.00038  -0.00060  -0.00138
   D105       3.13494  -0.00001  -0.00013  -0.00013  -0.00026   3.13467
   D106      -0.00039   0.00000  -0.00001  -0.00012  -0.00013  -0.00052
   D107      -3.13674   0.00001  -0.00025   0.00015  -0.00009  -3.13683
   D108       3.14089   0.00000  -0.00008  -0.00011  -0.00019   3.14070
   D109       0.00454   0.00001  -0.00032   0.00017  -0.00015   0.00439
   D110       0.00057   0.00001   0.00023   0.00031   0.00054   0.00111
   D111       3.13513   0.00000   0.00004   0.00016   0.00020   3.13533
   D112      -3.13514   0.00001   0.00014   0.00007   0.00021  -3.13494
   D113      -0.00058   0.00000  -0.00005  -0.00008  -0.00013  -0.00071
   D114      -0.00011  -0.00001  -0.00013  -0.00012  -0.00025  -0.00036
   D115       3.13579  -0.00002   0.00013  -0.00042  -0.00029   3.13550
   D116      -3.13448   0.00000   0.00006   0.00004   0.00010  -3.13438
   D117       0.00142  -0.00001   0.00032  -0.00026   0.00006   0.00148
   D118      -1.47869   0.00000   0.00036   0.00163   0.00199  -1.47669
   D119       1.12781   0.00000   0.00021   0.00141   0.00163   1.12943
   D120       2.93910   0.00000  -0.00007   0.00127   0.00120   2.94030
   D121       1.66939   0.00001   0.00007   0.00197   0.00204   1.67143
   D122      -2.00730   0.00002  -0.00008   0.00175   0.00167  -2.00563
   D123      -0.19600   0.00001  -0.00036   0.00161   0.00125  -0.19476
   D124      -0.41789   0.00004  -0.00019   0.00156   0.00137  -0.41652
   D125      -2.96031   0.00003   0.00000   0.00163   0.00163  -2.95868
   D126       1.48131   0.00003   0.00030   0.00180   0.00210   1.48341
   D127       2.87388   0.00000  -0.00061   0.00069   0.00007   2.87395
   D128       0.33145  -0.00001  -0.00042   0.00075   0.00034   0.33179
   D129      -1.51012  -0.00001  -0.00012   0.00093   0.00080  -1.50931
         Item               Value     Threshold  Converged?
 Maximum Force            0.000076     0.000450     YES
 RMS     Force            0.000017     0.000300     YES
 Maximum Displacement     0.009356     0.001800     NO 
 RMS     Displacement     0.001859     0.001200     NO 
 Predicted change in Energy=-6.115004D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756964   -2.925901    3.048503
      2          6           0       -1.846940   -3.940795    2.321386
      3          6           0       -0.943380   -3.284527    1.312608
      4          6           0       -0.920383   -1.994767    0.810493
      5          7           0        0.129864   -3.931995    0.679685
      6          6           0        0.768772   -3.056792   -0.151694
      7          7           0        0.150917   -1.863230   -0.096780
      8          6           0       -1.587995    3.968625    2.839382
      9          6           0       -0.669185    4.670018    1.814564
     10          6           0       -0.052940    3.702682    0.840392
     11          6           0       -0.282732    2.353955    0.629544
     12          7           0        0.951260    4.041051   -0.081053
     13          6           0        1.307339    2.934794   -0.799751
     14          7           0        0.570003    1.886576   -0.390922
     15          6           0        5.760490    0.222896    2.232582
     16          6           0        5.999900   -0.178040    0.761485
     17          6           0        4.725852   -0.262077   -0.035654
     18          6           0        3.401715   -0.049650    0.315453
     19          7           0        4.685799   -0.604629   -1.397165
     20          6           0        3.391050   -0.597206   -1.834127
     21          7           0        2.584869   -0.260954   -0.807818
     22          1           0       -3.384195   -3.447159    3.778274
     23          1           0       -3.428691   -2.413103    2.348695
     24          1           0       -2.167494   -2.176454    3.590503
     25          1           0       -2.467939   -4.698293    1.821861
     26          1           0       -1.235152   -4.477799    3.060182
     27          1           0       -1.580559   -1.177971    1.049600
     28          1           0        0.389419   -4.903295    0.819147
     29          1           0        1.634700   -3.300525   -0.744716
     30          1           0       -2.433159    3.470708    2.347826
     31          1           0       -2.003204    4.707671    3.531510
     32          1           0       -1.035601    3.230092    3.432959
     33          1           0       -1.244436    5.429105    1.265121
     34          1           0        0.128141    5.208570    2.346404
     35          1           0       -0.978887    1.712265    1.143565
     36          1           0        1.348845    4.967688   -0.197301
     37          1           0        2.065224    2.922378   -1.565952
     38          1           0        5.292946    1.212300    2.308974
     39          1           0        5.127346   -0.507810    2.750705
     40          1           0        6.715584    0.267624    2.764944
     41          1           0        6.514902   -1.149026    0.726634
     42          1           0        6.676668    0.548977    0.289527
     43          1           0        3.000751    0.232833    1.274214
     44          1           0        5.495925   -0.819626   -1.969702
     45          1           0        3.087795   -0.820707   -2.844916
     46          8           0       -1.235174    0.085287   -1.594878
     47          1           0       -1.780705   -0.687316   -1.839328
     48          1           0       -1.617103    0.931202   -1.899052
     49         29           0        0.613916   -0.059547   -0.766493
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544944   0.000000
     3  C    2.535948   1.504905   0.000000
     4  C    3.041173   2.632173   1.384244   0.000000
     5  N    3.867467   2.569633   1.404158   2.207483   0.000000
     6  C    4.763319   3.706688   2.264400   2.215162   1.365787
     7  N    4.413372   3.762345   2.281216   1.410010   2.209781
     8  C    6.996050   7.930593   7.440079   6.334362   8.368699
     9  C    7.973670   8.705750   7.975082   6.744673   8.713269
    10  C    7.491704   7.989651   7.059530   5.763183   7.638557
    11  C    6.312691   6.703205   5.717999   4.398945   6.299676
    12  N    8.490198   8.792696   7.693897   6.381927   8.051266
    13  C    8.104034   8.183196   6.943180   5.644129   7.122357
    14  N    6.786627   6.867058   5.650899   4.327756   5.932596
    15  C    9.117438   8.672785   7.621696   7.181534   7.167884
    16  C    9.458534   8.841070   7.626477   7.154943   6.968228
    17  C    8.520594   7.892414   6.564542   5.966418   5.924789
    18  C    7.326098   6.834702   5.508049   4.765403   5.090214
    19  N    8.974798   8.224008   6.797969   6.183487   6.011757
    20  C    8.189077   7.475588   5.992573   5.247442   5.298623
    21  N    7.106922   6.555462   5.107519   4.232237   4.660071
    22  H    1.094392   2.174707   3.473259   4.121594   4.710088
    23  H    1.097229   2.199210   2.830128   2.971983   4.213779
    24  H    1.096772   2.196887   2.813376   3.052336   4.102760
    25  H    2.174754   1.099530   2.140642   3.275187   2.939448
    26  H    2.173576   1.099308   2.136128   3.365358   2.797845
    27  H    2.904274   3.053129   2.216472   1.077108   3.262979
    28  H    4.333572   2.860844   2.154128   3.189858   1.015009
    29  H    5.815116   4.683241   3.298384   3.263760   2.166150
    30  H    6.443013   7.434698   6.994592   5.875653   8.009482
    31  H    7.685888   8.734117   8.361937   7.314309   9.344877
    32  H    6.403682   7.301746   6.851617   5.847200   7.761077
    33  H    8.676077   9.448478   8.718960   7.444835   9.479537
    34  H    8.659469   9.360153   8.622621   7.439522   9.291281
    35  H    5.320051   5.839338   4.999777   3.722425   5.770805
    36  H    9.471097   9.793769   8.696734   7.391943   9.025486
    37  H    8.874068   8.804520   7.474188   6.224119   7.467995
    38  H    9.081446   8.805255   7.752804   7.150956   7.468318
    39  H    8.252163   7.785266   6.828763   6.523073   6.402265
    40  H   10.000408   9.551144   8.566609   8.200382   8.084356
    41  H    9.721927   8.958661   7.780084   7.483700   6.965331
    42  H   10.424977   9.845730   8.591134   8.028525   7.943046
    43  H    6.802719   6.481963   5.284834   4.533490   5.093256
    44  H    9.885796   9.059404   7.636357   7.090800   6.745421
    45  H    8.563028   7.795976   6.293313   5.550308   5.554483
    46  O    5.739694   5.649842   4.460298   3.195548   4.814096
    47  H    5.463995   5.282144   4.169091   3.077520   4.530302
    48  H    6.376114   6.449905   5.342381   4.048252   5.775159
    49  Cu   5.842347   5.536686   4.141054   2.930193   4.161922
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.345121   0.000000
     8  C    7.991080   6.756877   0.000000
     9  C    8.101696   6.856320   1.544803   0.000000
    10  C    6.881129   5.647940   2.534380   1.504828   0.000000
    11  C    5.567061   4.301191   3.032203   2.630165   1.384315
    12  N    7.100540   5.958299   3.870659   2.571926   1.404269
    13  C    6.050548   4.985229   4.763933   3.708409   2.264969
    14  N    4.953143   3.784600   4.407579   3.761291   2.280885
    15  C    6.431048   6.422239   8.270364   7.828944   6.916869
    16  C    6.040349   6.147121   8.893179   8.312000   7.190487
    17  C    4.845862   4.847418   8.125843   7.540245   6.270855
    18  C    4.024117   3.745223   6.885779   6.410525   5.127397
    19  N    4.786168   4.882646   8.844404   8.173920   6.783454
    20  C    3.969444   3.888400   8.214584   7.585652   6.123983
    21  N    3.397855   2.999498   6.971671   6.463763   5.038357
    22  H    5.730983   5.479223   7.687763   8.781571   8.417164
    23  H    4.927978   4.369931   6.659984   7.620418   7.146573
    24  H    4.837426   4.366829   6.217877   7.230011   6.826324
    25  H    4.131070   4.310124   8.770696   9.539434   8.796129
    26  H    4.043652   4.327074   8.456674   9.249564   8.558351
    27  H    3.239202   2.186727   5.448929   5.967809   5.118414
    28  H    2.120381   3.183992   9.311417   9.682966   8.617365
    29  H    1.077457   2.165006   8.721930   8.682589   7.376016
    30  H    7.688187   6.411274   1.097202   2.198708   2.826944
    31  H    9.029769   7.809063   1.094362   2.174609   3.472124
    32  H    7.458579   6.309422   1.096769   2.197009   2.812538
    33  H    8.835769   7.548505   2.174703   1.099551   2.140232
    34  H    8.658355   7.481980   2.173848   1.099373   2.137419
    35  H    5.241747   3.949566   2.887554   3.048681   2.216089
    36  H    8.045548   6.935890   4.341037   2.865075   2.154541
    37  H    6.279442   5.359579   5.817870   4.686057   3.299392
    38  H    6.689408   6.456547   7.431420   6.909939   6.077601
    39  H    5.823950   5.891534   8.071067   7.828539   6.943550
    40  H    7.411011   7.471603   9.091334   8.649804   7.830481
    41  H    6.117928   6.456656   9.813816   9.308919   8.166306
    42  H    6.935379   6.968027   9.300559   8.559806   7.452310
    43  H    4.223337   3.794029   6.120660   5.783513   4.642530
    44  H    5.536790   5.758998   9.810023   9.081048   7.690110
    45  H    4.198975   4.155040   8.781341   8.122420   6.626218
    46  O    3.996403   2.821748   5.904867   5.741463   4.518160
    47  H    3.868120   2.854892   6.603427   6.579318   5.425694
    48  H    4.964852   3.766022   5.628458   5.354272   4.199079
    49  Cu   3.063566   1.978927   5.837544   5.538681   4.145015
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207709   0.000000
    13  C    2.215533   1.366428   0.000000
    14  N    1.409593   2.209782   1.345201   0.000000
    15  C    6.605428   6.562006   6.031583   6.049113   0.000000
    16  C    6.774945   6.633202   5.843571   5.922370   1.543435
    17  C    5.689642   5.724204   4.742368   4.691908   2.539797
    18  C    4.410342   4.784954   3.812741   3.502360   3.051801
    19  N    6.127567   6.104202   4.929342   4.915120   3.874897
    20  C    5.317491   5.526236   4.229280   4.026204   4.777545
    21  N    4.138465   4.658767   3.441649   2.974117   4.422975
    22  H    7.292907   9.474379   9.148668   7.840065   9.974153
    23  H    5.964678   8.169685   7.806580   6.479375   9.560493
    24  H    5.730987   7.865387   7.581138   6.312991   8.393674
    25  H    7.478699   9.575392   8.910083   7.581952   9.596553
    26  H    7.313547   9.339088   8.735553   7.461500   8.468794
    27  H    3.786199   5.909879   5.354894   4.011418   7.566564
    28  H    7.290776   9.007072   8.055994   6.899220   7.558044
    29  H    6.126849   7.403126   6.244148   5.307049   6.188775
    30  H    2.970516   4.204644   4.917904   4.362247   8.814616
    31  H    4.113564   4.714218   5.732593   5.474071   9.059546
    32  H    3.032089   4.117469   4.846897   4.359480   7.528013
    33  H    3.284110   2.925740   4.122723   4.310937   8.781206
    34  H    3.356375   2.816588   4.056952   4.327105   7.522850
    35  H    1.077318   3.263188   3.240044   2.187258   6.987373
    36  H    3.190191   1.015010   2.120691   3.183918   6.919538
    37  H    3.264385   2.167319   1.077779   2.165471   5.947357
    38  H    5.933974   5.706514   5.340058   5.481813   1.096975
    39  H    6.477496   6.793429   6.248976   6.030943   1.096929
    40  H    7.608490   7.454252   7.004995   7.095678   1.094355
    41  H    7.647753   7.651364   6.791623   6.767986   2.172369
    42  H    7.197694   6.716562   5.975645   6.288365   2.172826
    43  H    3.961820   4.532073   3.803888   3.378769   2.921426
    44  H    7.086647   6.917164   5.745320   5.837874   4.337746
    45  H    5.788851   5.986686   4.632116   4.437425   5.832101
    46  O    3.316934   4.766574   3.900806   2.820074   7.975444
    47  H    4.193874   5.736952   4.872003   3.774736   8.618501
    48  H    3.193520   4.424112   3.711496   2.823230   8.485339
    49  Cu   2.928803   4.171155   3.073763   1.982518   5.963343
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505222   0.000000
    18  C    2.639318   1.386268   0.000000
    19  N    2.562930   1.404514   2.211319   0.000000
    20  C    3.703917   2.264622   2.218248   1.366516   0.000000
    21  N    3.759259   2.275971   1.404857   2.208925   1.347704
    22  H   10.385056   9.511238   8.341628   9.999497   9.247985
    23  H    9.819016   8.764052   7.508291   9.118497   8.203801
    24  H    8.871490   8.020728   6.801863   8.620620   7.925784
    25  H    9.657193   8.653381   7.637537   8.848512   8.031993
    26  H    8.724559   7.930327   6.974423   8.362240   7.772709
    27  H    7.651551   6.464322   5.160924   6.751491   5.776683
    28  H    7.335452   6.409075   5.734588   6.469115   5.881501
    29  H    5.574364   4.392056   3.848959   4.123439   3.402868
    30  H    9.324502   8.418201   7.111204   9.017367   8.243669
    31  H    9.777162   9.094133   7.885955   9.861802   9.275223
    32  H    8.261381   7.577655   6.337612   8.412467   7.873096
    33  H    9.174646   8.350203   7.246057   8.869126   8.210329
    34  H    8.124352   7.532671   6.518430   8.281295   7.863235
    35  H    7.240353   6.150824   4.793724   6.626611   5.770326
    36  H    7.002150   6.227419   5.445262   6.604972   6.149622
    37  H    5.523697   4.422839   3.762824   4.397236   3.770571
    38  H    2.197169   2.827130   3.023806   4.171969   4.904774
    39  H    2.197065   2.825841   3.019630   4.172429   4.903407
    40  H    2.173630   3.476056   4.133086   4.712112   5.740375
    41  H    1.099661   2.137396   3.327105   2.855259   4.076818
    42  H    1.099688   2.137577   3.329316   2.852945   4.076631
    43  H    3.070277   2.221860   1.076936   3.267567   3.240846
    44  H    2.850440   2.155090   3.193824   1.015050   2.120931
    45  H    4.679691   3.299584   3.268181   2.167093   1.078708
    46  O    7.613678   6.171359   5.016803   5.964311   4.682413
    47  H    8.219575   6.765305   5.648643   6.482131   5.172543
    48  H    8.144176   6.717830   5.572668   6.506707   5.236587
    49  Cu   5.599785   4.181287   2.990406   4.156332   3.023474
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.173975   0.000000
    23  H    7.124480   1.764921   0.000000
    24  H    6.752727   1.769268   1.785696   0.000000
    25  H    7.220530   2.496480   2.534302   3.094839   0.000000
    26  H    6.880100   2.489229   3.095286   2.539034   1.761198
    27  H    4.652065   3.980952   2.574644   2.792427   3.711670
    28  H    5.386868   5.011679   4.808174   4.653373   3.035121
    29  H    3.185247   6.757828   5.999553   5.874891   5.037134
    30  H    7.004569   7.127940   5.967438   5.788373   8.185989
    31  H    8.035385   8.274617   7.357751   6.886338   9.571365
    32  H    6.578707   7.086665   6.224802   5.526006   8.216234
    33  H    7.165013   9.470088   8.212511   8.006495  10.216217
    34  H    6.774977   9.450313   8.410765   7.833027  10.254789
    35  H    4.516840   6.272708   4.946973   4.745781   6.616088
    36  H    5.407327  10.441098   9.153307   8.817645  10.586597
    37  H    3.313367   9.941224   8.600868   8.396608   9.492179
    38  H    4.383896   9.958020   9.445214   8.293620   9.767482
    39  H    4.380435   9.063222   8.774823   7.530227   8.724176
    40  H    5.486968  10.808884  10.500756   9.250088  10.482691
    41  H    4.311423  10.610657  10.154015   9.200073   9.720506
    42  H    4.313116  11.373716  10.729975   9.825661  10.653906
    43  H    2.179825   7.783328   7.035141   6.154723   7.383934
    44  H    3.183761  10.899527  10.041737   9.564771   9.635514
    45  H    2.171642   9.625567   8.483744   8.418475   8.226825
    46  O    3.915620   6.779913   5.158026   5.733486   6.006367
    47  H    4.506000   6.461065   4.820138   5.643598   5.473986
    48  H    4.502065   7.384083   5.701717   6.332114   6.801494
    49  Cu   1.981648   6.936549   5.620168   5.585781   6.141283
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.879512   0.000000
    28  H    2.800449   4.220422   0.000000
    29  H    4.909101   4.250023   2.562277   0.000000
    30  H    8.069786   4.901279   8.968151   8.482977   0.000000
    31  H    9.229568   6.401507  10.268994   9.780167   1.765233
    32  H    7.719480   5.040675   8.661102   8.199538   1.785659
    33  H   10.068221   6.619130  10.470285   9.409320   2.533896
    34  H    9.807844   6.737156  10.229888   9.177660   3.095226
    35  H    6.485059   2.953694   6.763368   5.960244   2.580169
    36  H   10.320149   6.921365   9.969452   8.291244   4.798143
    37  H    9.330393   6.078299   8.350939   6.291606   5.987803
    38  H    8.692388   7.385424   7.979014   6.563031   8.049510
    39  H    7.505863   6.952616   6.745306   5.675897   8.552903
    40  H    9.263930   8.594076   8.399100   7.131955   9.702228
    41  H    8.751544   8.101952   7.185028   5.532647  10.199902
    42  H    9.774554   8.470057   8.338901   6.427267   9.785809
    43  H    6.581992   4.798877   5.779788   4.292644   6.415907
    44  H    9.164571   7.702027   7.108476   4.750211   9.995919
    45  H    8.181221   6.090026   6.113437   3.559750   8.709865
    46  O    6.518538   2.950995   5.775186   4.519145   5.333025
    47  H    6.218568   2.937125   5.436120   4.437570   5.936929
    48  H    7.348277   3.625533   6.742113   5.460240   5.015078
    49  Cu   6.130534   3.060194   5.101622   3.398001   5.607705
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768957   0.000000
    33  H    2.496540   3.094962   0.000000
    34  H    2.489580   2.539542   1.761185   0.000000
    35  H    3.965345   2.747424   3.728295   3.859596   0.000000
    36  H    5.020744   4.677992   3.012755   2.831709   4.220668
    37  H    6.761915   5.890579   5.025187   4.928031   4.251173
    38  H    8.182055   6.736863   7.849104   6.530451   6.398752
    39  H    8.868802   7.240116   8.834790   7.604769   6.693109
    40  H    9.814219   8.324861   9.604804   8.245152   7.995044
    41  H   10.711039   9.138433  10.186711   9.156058   8.032290
    42  H   10.156051   8.749207   9.354748   8.296129   7.790387
    43  H    7.082311   5.471369   6.709913   5.844608   4.247742
    44  H   10.819024   9.394136   9.743879   9.153197   7.617486
    45  H    9.855965   8.533644   8.644118   8.488906   6.233925
    46  O    6.945225   5.933698   6.061029   6.606085   3.195592
    47  H    7.615858   6.610467   6.880101   7.478337   3.911336
    48  H    6.625843   5.835527   5.511987   6.274205   3.205447
    49  Cu   6.931704   5.583729   6.140539   6.138336   3.053631
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563142   0.000000
    38  H    5.995022   5.325186   0.000000
    39  H    7.276598   6.306846   1.783627   0.000000
    40  H    7.724466   6.886960   1.767546   1.767484   0.000000
    41  H    8.059528   6.452279   3.094000   2.536402   2.490357
    42  H    6.938854   5.508289   2.536306   3.094284   2.491659
    43  H    5.226184   4.021866   2.698933   2.692765   4.002932
    44  H    7.337076   5.092673   4.740990   4.745031   5.008647
    45  H    6.598434   4.085595   5.963086   5.963946   6.768740
    46  O    5.698089   4.352305   7.689380   7.727711   9.069501
    47  H    6.668539   5.281648   8.417451   8.295890   9.710723
    48  H    5.290182   4.199437   8.095385   8.317366   9.572191
    49  Cu   5.112455   3.411350   5.741900   5.739571   7.057509
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760808   0.000000
    43  H    3.815578   3.818628   0.000000
    44  H    2.901214   2.893327   4.225701   0.000000
    45  H    4.960728   4.957900   4.252618   2.562244   0.000000
    46  O    8.183925   8.146363   5.118254   6.801989   4.590368
    47  H    8.695656   8.808382   5.779545   7.279000   4.973056
    48  H    8.794946   8.586186   5.646407   7.325678   5.108806
    49  Cu   6.183690   6.184047   3.153879   5.085218   3.319531
                   46         47         48         49
    46  O    0.000000
    47  H    0.976870   0.000000
    48  H    0.976710   1.627862   0.000000
    49  Cu   2.031337   2.698013   2.691044   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.087203    1.155319    1.711518
      2          6           0       -5.116482   -0.312768    1.231189
      3          6           0       -3.872433   -0.696666    0.476401
      4          6           0       -2.823843    0.068422   -0.004462
      5          7           0       -3.539853   -2.015532    0.127627
      6          6           0       -2.337725   -2.030233   -0.520484
      7          7           0       -1.873133   -0.771785   -0.619548
      8          6           0        0.790980    4.947980    1.797510
      9          6           0        2.080933    4.580819    1.030940
     10          6           0        1.935273    3.309709    0.238748
     11          6           0        0.826647    2.522871   -0.022332
     12          7           0        2.996652    2.654755   -0.406606
     13          6           0        2.535473    1.521688   -1.015375
     14          7           0        1.211923    1.412862   -0.801047
     15          6           0        2.952440   -2.940588    3.021235
     16          6           0        3.059687   -3.649762    1.654574
     17          6           0        2.295445   -2.942136    0.567885
     18          6           0        1.525041   -1.789734    0.581654
     19          7           0        2.244152   -3.392483   -0.761481
     20          6           0        1.473576   -2.542819   -1.504213
     21          7           0        1.021296   -1.553691   -0.708365
     22          1           0       -6.004089    1.382721    2.264059
     23          1           0       -5.033268    1.854600    0.867712
     24          1           0       -4.239282    1.340125    2.382179
     25          1           0       -5.998092   -0.472810    0.593916
     26          1           0       -5.234049   -0.978575    2.097997
     27          1           0       -2.695171    1.135589    0.064522
     28          1           0       -4.108155   -2.832621    0.326727
     29          1           0       -1.850450   -2.920743   -0.881687
     30          1           0       -0.047802    5.124987    1.112700
     31          1           0        0.947425    5.869966    2.365926
     32          1           0        0.510306    4.161842    2.508925
     33          1           0        2.354389    5.405187    0.356661
     34          1           0        2.911547    4.472758    1.742996
     35          1           0       -0.188107    2.678809    0.304118
     36          1           0        3.959077    2.976887   -0.421172
     37          1           0        3.151137    0.833352   -1.571036
     38          1           0        3.361674   -1.923639    2.980038
     39          1           0        1.912769   -2.889098    3.367194
     40          1           0        3.522786   -3.495261    3.772671
     41          1           0        2.688200   -4.680574    1.747732
     42          1           0        4.117542   -3.726496    1.364111
     43          1           0        1.310140   -1.138422    1.411956
     44          1           0        2.712580   -4.220009   -1.116588
     45          1           0        1.278838   -2.661120   -2.558581
     46          8           0       -1.097191    1.263773   -2.413058
     47          1           0       -1.983007    1.085959   -2.784524
     48          1           0       -0.673969    2.053454   -2.801967
     49         29           0       -0.129640   -0.003398   -1.154307
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1928294      0.1767382      0.1186501
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2226.3198982525 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13240 LenP2D=   52007.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.49D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000083    0.000054    0.000041 Ang=  -0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.59085110     A.U. after   11 cycles
            NFock= 11  Conv=0.50D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13240 LenP2D=   52007.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000013073    0.000002593    0.000005004
      3        6           0.000010000    0.000012438   -0.000043620
      4        6          -0.000005334    0.000018025    0.000056423
      5        7          -0.000021059   -0.000002109    0.000034711
      6        6          -0.000022525    0.000011772   -0.000024060
      7        7           0.000103282   -0.000043862   -0.000029759
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000026493    0.000023314   -0.000012574
     10        6          -0.000033663   -0.000063886    0.000030131
     11        6           0.000019175    0.000022763    0.000015140
     12        7           0.000001816    0.000032682   -0.000046819
     13        6          -0.000016052    0.000013882    0.000032027
     14        7           0.000026378   -0.000020134   -0.000006108
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000027956    0.000008320    0.000011789
     17        6           0.000037995    0.000017871   -0.000070755
     18        6          -0.000028252   -0.000016113   -0.000008026
     19        7           0.000029255   -0.000016742    0.000063058
     20        6          -0.000052426    0.000057386   -0.000038599
     21        7           0.000001099   -0.000061300    0.000054818
     22        1          -0.000010157    0.000000915   -0.000005751
     23        1          -0.000010275    0.000010519    0.000007043
     24        1          -0.000000441   -0.000001598   -0.000012062
     25        1           0.000001168   -0.000011223    0.000003882
     26        1           0.000002600    0.000004516   -0.000000226
     27        1           0.000002576    0.000007346   -0.000021671
     28        1          -0.000000799   -0.000001817   -0.000003542
     29        1           0.000007318    0.000004325    0.000014186
     30        1           0.000003977   -0.000009631    0.000003830
     31        1           0.000007723   -0.000001329    0.000000518
     32        1           0.000000525   -0.000008033    0.000003050
     33        1           0.000002301   -0.000005978    0.000003561
     34        1           0.000008449    0.000000942   -0.000001843
     35        1          -0.000020391   -0.000003705   -0.000024827
     36        1          -0.000008066    0.000006578    0.000003677
     37        1           0.000006248   -0.000003652    0.000005777
     38        1          -0.000003616    0.000000713   -0.000000384
     39        1          -0.000002119   -0.000000102    0.000001260
     40        1           0.000000273   -0.000002504   -0.000007344
     41        1           0.000001483   -0.000001387   -0.000001171
     42        1           0.000007125   -0.000000155   -0.000001936
     43        1          -0.000000704   -0.000005239    0.000000244
     44        1          -0.000002511   -0.000006024   -0.000006576
     45        1           0.000009930   -0.000011146    0.000001001
     46        8           0.000034038   -0.000006056   -0.000104896
     47        1          -0.000044472    0.000015269    0.000048356
     48        1          -0.000008881   -0.000002516    0.000006441
     49       29          -0.000024288    0.000041116    0.000056157
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000104896 RMS     0.000024885

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000052408 RMS     0.000012851
 Search for a local minimum.
 Step number  30 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   21   22   23   24   25
                                                     26   27   28   29   30
 DE= -6.01D-07 DEPred=-6.12D-07 R= 9.82D-01
 Trust test= 9.82D-01 RLast= 1.31D-02 DXMaxT set to 2.41D+00
 ITU=  0  1  1  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00089   0.00134   0.00206   0.00232   0.00243
     Eigenvalues ---    0.00254   0.00318   0.00786   0.00948   0.01302
     Eigenvalues ---    0.01430   0.01500   0.01597   0.01663   0.01811
     Eigenvalues ---    0.01845   0.01857   0.01881   0.01948   0.02010
     Eigenvalues ---    0.02088   0.02173   0.02199   0.02278   0.02288
     Eigenvalues ---    0.02750   0.03341   0.03765   0.03910   0.04056
     Eigenvalues ---    0.04191   0.04309   0.04487   0.04805   0.05135
     Eigenvalues ---    0.05272   0.05309   0.05323   0.05354   0.05370
     Eigenvalues ---    0.05404   0.05570   0.05616   0.05628   0.06149
     Eigenvalues ---    0.07651   0.08472   0.09391   0.09430   0.09464
     Eigenvalues ---    0.10388   0.11001   0.12656   0.12947   0.12980
     Eigenvalues ---    0.13541   0.13713   0.13904   0.14815   0.15379
     Eigenvalues ---    0.15885   0.15991   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16002   0.16005   0.16010   0.16016
     Eigenvalues ---    0.16018   0.16025   0.16063   0.16083   0.16126
     Eigenvalues ---    0.16145   0.16261   0.16844   0.21649   0.22161
     Eigenvalues ---    0.22641   0.22792   0.22975   0.23441   0.23519
     Eigenvalues ---    0.23595   0.24205   0.24594   0.24713   0.25248
     Eigenvalues ---    0.27254   0.27306   0.28097   0.30575   0.31913
     Eigenvalues ---    0.32134   0.32334   0.33693   0.33724   0.33779
     Eigenvalues ---    0.33877   0.33896   0.33971   0.34026   0.34032
     Eigenvalues ---    0.34076   0.34100   0.34176   0.34257   0.34293
     Eigenvalues ---    0.34393   0.34481   0.36138   0.36212   0.36335
     Eigenvalues ---    0.36348   0.36369   0.36418   0.39223   0.39406
     Eigenvalues ---    0.40533   0.42612   0.42904   0.43047   0.45388
     Eigenvalues ---    0.45421   0.45539   0.45580   0.45750   0.47013
     Eigenvalues ---    0.47648   0.49382   0.49732   0.49895   0.53643
     Eigenvalues ---    0.54536   0.54710   0.608231000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    30   29   28   27   26
 RFO step:  Lambda=-1.29276914D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.31958    0.01442   -0.66050    0.24839    0.07811
 Iteration  1 RMS(Cart)=  0.00085047 RMS(Int)=  0.00000070
 Iteration  2 RMS(Cart)=  0.00000077 RMS(Int)=  0.00000054
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20991  -0.00002   0.00000   0.00000   0.00000  -5.20991
    Y1       -5.52915   0.00002   0.00000   0.00000   0.00000  -5.52915
    Z1        5.76084  -0.00001   0.00000   0.00000   0.00000   5.76084
    X8       -3.00087   0.00001   0.00000   0.00000   0.00000  -3.00087
    Y8        7.49961  -0.00001   0.00000   0.00000   0.00000   7.49961
    Z8        5.36566   0.00000   0.00000   0.00000   0.00000   5.36566
   X15       10.88575   0.00000   0.00000   0.00000   0.00000  10.88575
   Y15        0.42121   0.00000   0.00000   0.00000   0.00000   0.42121
   Z15        4.21897   0.00000   0.00000   0.00000   0.00000   4.21897
    R1        2.91952  -0.00001  -0.00001  -0.00002  -0.00002   2.91950
    R2        2.06810   0.00000   0.00001   0.00000   0.00001   2.06811
    R3        2.07346   0.00001   0.00000   0.00002   0.00002   2.07348
    R4        2.07260  -0.00001   0.00001  -0.00003  -0.00002   2.07258
    R5        2.84386   0.00002  -0.00001   0.00008   0.00007   2.84393
    R6        2.07781   0.00001   0.00000   0.00000   0.00000   2.07781
    R7        2.07739   0.00000   0.00000   0.00001   0.00000   2.07739
    R8        2.61584   0.00000   0.00004  -0.00001   0.00003   2.61587
    R9        2.65347  -0.00002  -0.00011  -0.00001  -0.00011   2.65336
   R10        2.66453   0.00002   0.00003   0.00001   0.00005   2.66458
   R11        2.03544   0.00000  -0.00002   0.00000  -0.00002   2.03542
   R12        2.58096   0.00002   0.00001   0.00005   0.00006   2.58102
   R13        1.91809   0.00000   0.00001   0.00000   0.00001   1.91810
   R14        2.54191  -0.00002  -0.00004  -0.00004  -0.00008   2.54183
   R15        2.03610   0.00000   0.00000   0.00000   0.00000   2.03610
   R16        3.73963  -0.00001  -0.00021   0.00003  -0.00018   3.73945
   R17        2.91925   0.00001  -0.00004   0.00005   0.00001   2.91926
   R18        2.07341   0.00000  -0.00001   0.00001   0.00000   2.07341
   R19        2.06805   0.00000  -0.00001   0.00000  -0.00002   2.06803
   R20        2.07259   0.00001   0.00001   0.00000   0.00001   2.07261
   R21        2.84371  -0.00001   0.00000  -0.00001  -0.00001   2.84371
   R22        2.07785  -0.00001   0.00002  -0.00002   0.00001   2.07786
   R23        2.07751   0.00001  -0.00002   0.00002   0.00000   2.07751
   R24        2.61598  -0.00002  -0.00002  -0.00002  -0.00003   2.61594
   R25        2.65368   0.00001  -0.00005   0.00002  -0.00003   2.65365
   R26        2.66374   0.00000   0.00010  -0.00004   0.00005   2.66380
   R27        2.03584   0.00000   0.00002  -0.00002   0.00000   2.03584
   R28        2.58218  -0.00001  -0.00004   0.00003  -0.00001   2.58217
   R29        1.91809   0.00000   0.00001   0.00000   0.00001   1.91810
   R30        2.54206   0.00000  -0.00002  -0.00001  -0.00003   2.54203
   R31        2.03671   0.00000   0.00001  -0.00001   0.00000   2.03671
   R32        3.74642   0.00000  -0.00019   0.00009  -0.00010   3.74632
   R33        2.91667   0.00000   0.00006  -0.00003   0.00003   2.91670
   R34        2.07298   0.00000   0.00000   0.00000   0.00000   2.07299
   R35        2.07290   0.00000  -0.00002   0.00002   0.00000   2.07289
   R36        2.06803   0.00000   0.00000  -0.00001  -0.00001   2.06802
   R37        2.84446  -0.00002   0.00001  -0.00004  -0.00003   2.84443
   R38        2.07806   0.00000  -0.00001   0.00001   0.00000   2.07806
   R39        2.07811   0.00001  -0.00001   0.00001   0.00000   2.07811
   R40        2.61967   0.00001   0.00000   0.00002   0.00002   2.61969
   R41        2.65415  -0.00004   0.00001  -0.00005  -0.00004   2.65410
   R42        2.65479  -0.00004  -0.00006  -0.00004  -0.00009   2.65470
   R43        2.03511   0.00000  -0.00001   0.00001   0.00000   2.03511
   R44        2.58234   0.00003   0.00003   0.00003   0.00006   2.58240
   R45        1.91817   0.00000   0.00001   0.00000   0.00001   1.91817
   R46        2.54679   0.00000  -0.00002   0.00001   0.00000   2.54679
   R47        2.03846   0.00000   0.00000   0.00000   0.00000   2.03846
   R48        3.74477  -0.00003   0.00001  -0.00009  -0.00008   3.74469
   R49        1.84602   0.00000   0.00014  -0.00006   0.00008   1.84610
   R50        1.84572   0.00000  -0.00001   0.00001   0.00000   1.84572
   R51        3.83867   0.00004   0.00064  -0.00014   0.00049   3.83916
    A1        1.91617   0.00000  -0.00008   0.00008   0.00000   1.91616
    A2        1.94706   0.00002  -0.00002   0.00008   0.00007   1.94712
    A3        1.94430  -0.00001   0.00012  -0.00012   0.00000   1.94430
    A4        1.87238  -0.00001   0.00003  -0.00005  -0.00002   1.87236
    A5        1.87965   0.00001  -0.00003   0.00005   0.00001   1.87967
    A6        1.90166  -0.00001  -0.00002  -0.00004  -0.00006   1.90160
    A7        1.96349   0.00002   0.00004   0.00006   0.00011   1.96359
    A8        1.91103   0.00000   0.00004  -0.00002   0.00002   1.91105
    A9        1.90965  -0.00001  -0.00003  -0.00005  -0.00008   1.90958
   A10        1.91240   0.00000   0.00009   0.00003   0.00011   1.91252
   A11        1.90644  -0.00001  -0.00011   0.00001  -0.00011   1.90634
   A12        1.85782   0.00000  -0.00004  -0.00004  -0.00007   1.85775
   A13        2.29088   0.00003  -0.00010   0.00010   0.00000   2.29088
   A14        2.16516  -0.00003   0.00009  -0.00006   0.00003   2.16519
   A15        1.82702   0.00000   0.00000  -0.00003  -0.00004   1.82699
   A16        1.91022  -0.00001  -0.00004   0.00005   0.00000   1.91023
   A17        2.23427   0.00002  -0.00004   0.00006   0.00002   2.23429
   A18        2.13860  -0.00002   0.00009  -0.00011  -0.00002   2.13858
   A19        1.91394   0.00001   0.00006   0.00001   0.00007   1.91401
   A20        2.18312   0.00000   0.00003  -0.00002   0.00001   2.18313
   A21        2.18612   0.00000  -0.00009   0.00001  -0.00008   2.18605
   A22        1.90591   0.00000  -0.00004   0.00000  -0.00004   1.90587
   A23        2.17248   0.00000   0.00002   0.00000   0.00002   2.17250
   A24        2.20476   0.00000   0.00003  -0.00001   0.00002   2.20478
   A25        1.86762   0.00000   0.00003  -0.00003   0.00001   1.86762
   A26        2.07207  -0.00005  -0.00034  -0.00002  -0.00036   2.07171
   A27        2.32879   0.00005   0.00041   0.00017   0.00058   2.32937
   A28        1.94656   0.00001   0.00001   0.00006   0.00007   1.94663
   A29        1.91623   0.00000   0.00003  -0.00001   0.00001   1.91625
   A30        1.94465   0.00000   0.00003  -0.00003   0.00000   1.94465
   A31        1.87292   0.00000   0.00005  -0.00002   0.00003   1.87296
   A32        1.90165  -0.00001  -0.00008  -0.00002  -0.00011   1.90154
   A33        1.87921   0.00000  -0.00004   0.00003  -0.00001   1.87920
   A34        1.96185   0.00000  -0.00007   0.00001  -0.00006   1.96179
   A35        1.91110   0.00000   0.00002  -0.00001   0.00000   1.91111
   A36        1.91012   0.00000   0.00008   0.00001   0.00008   1.91021
   A37        1.91191   0.00000   0.00005   0.00000   0.00004   1.91195
   A38        1.90824   0.00000   0.00000  -0.00003  -0.00003   1.90821
   A39        1.85769   0.00000  -0.00007   0.00003  -0.00004   1.85765
   A40        2.28752   0.00004   0.00003   0.00011   0.00014   2.28766
   A41        2.16849  -0.00005  -0.00006  -0.00009  -0.00015   2.16834
   A42        1.82712   0.00001   0.00003  -0.00002   0.00000   1.82712
   A43        1.91016   0.00000  -0.00007   0.00007   0.00001   1.91017
   A44        2.23308   0.00001  -0.00008   0.00007  -0.00002   2.23306
   A45        2.13985  -0.00001   0.00015  -0.00014   0.00001   2.13986
   A46        1.91389  -0.00001   0.00004  -0.00004   0.00000   1.91389
   A47        2.18369   0.00000   0.00003  -0.00005  -0.00002   2.18368
   A48        2.18560   0.00002  -0.00007   0.00009   0.00002   2.18562
   A49        1.90517   0.00001  -0.00003   0.00006   0.00002   1.90519
   A50        2.17303   0.00000  -0.00006   0.00002  -0.00004   2.17299
   A51        2.20498  -0.00001   0.00009  -0.00008   0.00001   2.20499
   A52        1.86841  -0.00001   0.00003  -0.00007  -0.00004   1.86837
   A53        2.06693  -0.00002  -0.00009  -0.00002  -0.00011   2.06682
   A54        2.33950   0.00003   0.00012   0.00005   0.00017   2.33968
   A55        1.94634   0.00000  -0.00004   0.00002  -0.00002   1.94632
   A56        1.94625   0.00000   0.00000   0.00001   0.00001   1.94626
   A57        1.91655  -0.00001   0.00000  -0.00005  -0.00005   1.91650
   A58        1.89855   0.00000   0.00004  -0.00002   0.00002   1.89857
   A59        1.87678   0.00000  -0.00001   0.00005   0.00004   1.87683
   A60        1.87674   0.00000   0.00002  -0.00002   0.00000   1.87674
   A61        1.96923   0.00000   0.00000   0.00000   0.00000   1.96923
   A62        1.90946   0.00000   0.00002  -0.00002   0.00000   1.90946
   A63        1.91005   0.00000  -0.00003   0.00003   0.00000   1.91005
   A64        1.90744   0.00000   0.00001   0.00000   0.00001   1.90745
   A65        1.90766   0.00000  -0.00001   0.00001   0.00000   1.90766
   A66        1.85661   0.00000   0.00000  -0.00002  -0.00001   1.85659
   A67        2.29936  -0.00003  -0.00006  -0.00006  -0.00012   2.29924
   A68        2.15450   0.00003   0.00006   0.00003   0.00009   2.15460
   A69        1.82932   0.00001   0.00000   0.00003   0.00003   1.82935
   A70        1.90692   0.00000  -0.00003  -0.00001  -0.00004   1.90688
   A71        2.24121   0.00000   0.00001   0.00000   0.00001   2.24122
   A72        2.13506   0.00000   0.00002   0.00001   0.00003   2.13509
   A73        1.91311   0.00000   0.00002  -0.00002   0.00000   1.91311
   A74        2.18423   0.00001  -0.00002   0.00005   0.00003   2.18426
   A75        2.18583   0.00000   0.00000  -0.00003  -0.00003   2.18580
   A76        1.90141  -0.00001  -0.00007   0.00000  -0.00006   1.90134
   A77        2.17107  -0.00001  -0.00001  -0.00004  -0.00004   2.17103
   A78        2.21068   0.00002   0.00007   0.00004   0.00011   2.21079
   A79        1.87402   0.00001   0.00008   0.00000   0.00008   1.87410
   A80        2.14879   0.00001   0.00005   0.00005   0.00010   2.14889
   A81        2.26036  -0.00002  -0.00013  -0.00005  -0.00018   2.26018
   A82        1.97000  -0.00002  -0.00034   0.00005  -0.00029   1.96970
   A83        2.15796   0.00003   0.00041   0.00012   0.00053   2.15849
   A84        2.14683  -0.00001   0.00002  -0.00010  -0.00008   2.14676
   A85        2.54174   0.00001   0.00014  -0.00003   0.00011   2.54185
   A86        1.71846  -0.00003  -0.00039   0.00001  -0.00038   1.71808
   A87        1.56082   0.00003   0.00032   0.00008   0.00040   1.56122
   A88        1.69688   0.00002  -0.00007  -0.00001  -0.00008   1.69680
   A89        1.55790  -0.00002   0.00004  -0.00008  -0.00004   1.55786
   A90        2.70009  -0.00002   0.00014   0.00001   0.00016   2.70025
    D1       -3.12915   0.00000  -0.00039   0.00019  -0.00020  -3.12935
    D2        1.02313  -0.00001  -0.00056   0.00013  -0.00043   1.02270
    D3       -1.00681   0.00000  -0.00053   0.00021  -0.00032  -1.00713
    D4        1.08081   0.00000  -0.00037   0.00015  -0.00021   1.08059
    D5       -1.05010  -0.00001  -0.00054   0.00009  -0.00045  -1.05055
    D6       -3.08004   0.00000  -0.00050   0.00017  -0.00033  -3.08037
    D7       -1.04859   0.00001  -0.00041   0.00023  -0.00019  -1.04878
    D8        3.10369   0.00000  -0.00058   0.00016  -0.00042   3.10327
    D9        1.07375   0.00000  -0.00055   0.00025  -0.00030   1.07344
   D10       -0.17499   0.00000   0.00081   0.00008   0.00089  -0.17410
   D11        2.94687   0.00000   0.00027   0.00021   0.00048   2.94735
   D12        1.95513   0.00001   0.00096   0.00011   0.00107   1.95621
   D13       -1.20619   0.00001   0.00042   0.00024   0.00066  -1.20553
   D14       -2.29915   0.00000   0.00090   0.00009   0.00099  -2.29816
   D15        0.82271   0.00000   0.00036   0.00022   0.00058   0.82328
   D16        3.11573   0.00001  -0.00015  -0.00003  -0.00018   3.11555
   D17       -0.01109  -0.00001  -0.00087   0.00020  -0.00066  -0.01175
   D18       -0.00896   0.00001   0.00031  -0.00014   0.00017  -0.00879
   D19       -3.13578  -0.00001  -0.00040   0.00009  -0.00031  -3.13609
   D20       -3.11593  -0.00001   0.00010   0.00003   0.00013  -3.11581
   D21        0.02680   0.00000   0.00028  -0.00007   0.00022   0.02702
   D22        0.01033  -0.00001  -0.00032   0.00013  -0.00019   0.01013
   D23       -3.13013   0.00000  -0.00014   0.00004  -0.00010  -3.13023
   D24        0.00450  -0.00001  -0.00019   0.00011  -0.00009   0.00442
   D25       -2.97791  -0.00002  -0.00083  -0.00056  -0.00139  -2.97930
   D26        3.13229   0.00001   0.00047  -0.00011   0.00036   3.13266
   D27        0.14988   0.00000  -0.00017  -0.00077  -0.00094   0.14894
   D28       -0.00794   0.00000   0.00022  -0.00007   0.00015  -0.00779
   D29        3.12630   0.00000  -0.00005  -0.00018  -0.00023   3.12607
   D30        3.13251   0.00000   0.00003   0.00002   0.00006   3.13257
   D31       -0.01643  -0.00001  -0.00023  -0.00009  -0.00032  -0.01675
   D32        0.00213   0.00000  -0.00002  -0.00002  -0.00004   0.00209
   D33        2.95112   0.00000   0.00064   0.00075   0.00139   2.95251
   D34       -3.13194   0.00001   0.00025   0.00010   0.00035  -3.13159
   D35       -0.18295   0.00001   0.00091   0.00087   0.00178  -0.18117
   D36        0.45911   0.00001   0.00074  -0.00018   0.00057   0.45967
   D37        2.48850   0.00002   0.00006  -0.00021  -0.00014   2.48836
   D38       -1.07424   0.00000   0.00021  -0.00016   0.00005  -1.07419
   D39       -2.47222   0.00001  -0.00002  -0.00102  -0.00105  -2.47326
   D40       -0.44282   0.00001  -0.00070  -0.00105  -0.00175  -0.44458
   D41        2.27762  -0.00001  -0.00056  -0.00101  -0.00156   2.27606
   D42       -1.07890   0.00000   0.00032  -0.00028   0.00004  -1.07886
   D43        1.05033   0.00000   0.00035  -0.00029   0.00006   1.05038
   D44        3.08043   0.00001   0.00032  -0.00026   0.00006   3.08049
   D45        3.13064  -0.00001   0.00024  -0.00029  -0.00005   3.13059
   D46       -1.02332   0.00000   0.00026  -0.00030  -0.00003  -1.02335
   D47        1.00679   0.00000   0.00023  -0.00027  -0.00003   1.00675
   D48        1.05037   0.00000   0.00025  -0.00030  -0.00005   1.05032
   D49       -3.10359   0.00000   0.00027  -0.00030  -0.00003  -3.10362
   D50       -1.07348   0.00000   0.00024  -0.00027  -0.00003  -1.07352
   D51        0.13770   0.00000   0.00037   0.00059   0.00096   0.13866
   D52       -2.99062   0.00000  -0.00003   0.00084   0.00081  -2.98980
   D53       -1.99106   0.00000   0.00036   0.00060   0.00096  -1.99010
   D54        1.16380   0.00000  -0.00004   0.00086   0.00082   1.16462
   D55        2.26263   0.00000   0.00042   0.00059   0.00101   2.26364
   D56       -0.86569   0.00000   0.00002   0.00084   0.00086  -0.86483
   D57       -3.12395   0.00001  -0.00013   0.00033   0.00020  -3.12374
   D58        0.00313   0.00002  -0.00002   0.00042   0.00039   0.00352
   D59        0.00630   0.00002   0.00021   0.00012   0.00033   0.00663
   D60        3.13338   0.00002   0.00032   0.00020   0.00052   3.13390
   D61        3.12344  -0.00002   0.00005  -0.00034  -0.00029   3.12315
   D62       -0.02209   0.00000   0.00055  -0.00024   0.00031  -0.02178
   D63       -0.00781  -0.00002  -0.00026  -0.00015  -0.00041  -0.00822
   D64        3.12985   0.00000   0.00024  -0.00005   0.00019   3.13004
   D65       -0.00263  -0.00001  -0.00008  -0.00005  -0.00013  -0.00276
   D66        3.01969   0.00000   0.00034  -0.00026   0.00008   3.01978
   D67       -3.13063  -0.00001  -0.00018  -0.00013  -0.00031  -3.13094
   D68       -0.10831  -0.00001   0.00025  -0.00034  -0.00009  -0.10840
   D69        0.00649   0.00001   0.00022   0.00012   0.00034   0.00683
   D70       -3.13022   0.00001   0.00035   0.00015   0.00050  -3.12972
   D71       -3.13116   0.00000  -0.00029   0.00002  -0.00026  -3.13142
   D72        0.01532   0.00000  -0.00016   0.00005  -0.00010   0.01522
   D73       -0.00237   0.00000  -0.00008  -0.00005  -0.00013  -0.00250
   D74       -2.99787   0.00000  -0.00059   0.00023  -0.00036  -2.99823
   D75        3.13422   0.00000  -0.00022  -0.00007  -0.00029   3.13393
   D76        0.13873   0.00000  -0.00072   0.00020  -0.00052   0.13820
   D77       -0.27906  -0.00001  -0.00090  -0.00055  -0.00145  -0.28051
   D78       -2.31443   0.00000  -0.00013  -0.00053  -0.00066  -2.31509
   D79        1.25518   0.00002  -0.00027  -0.00052  -0.00079   1.25439
   D80        2.70360  -0.00001  -0.00034  -0.00085  -0.00119   2.70241
   D81        0.66823   0.00000   0.00043  -0.00082  -0.00040   0.66783
   D82       -2.04534   0.00002   0.00028  -0.00082  -0.00053  -2.04587
   D83       -1.06448   0.00000  -0.00018   0.00029   0.00011  -1.06437
   D84        3.09138   0.00000  -0.00021   0.00031   0.00010   3.09148
   D85        1.06355   0.00000  -0.00021   0.00033   0.00012   1.06367
   D86        1.06177   0.00000  -0.00015   0.00029   0.00013   1.06191
   D87       -1.06555   0.00000  -0.00018   0.00031   0.00012  -1.06543
   D88       -3.09338   0.00000  -0.00018   0.00033   0.00014  -3.09324
   D89        3.14018   0.00000  -0.00013   0.00024   0.00011   3.14029
   D90        1.01286   0.00000  -0.00016   0.00026   0.00010   1.01295
   D91       -1.01497   0.00000  -0.00017   0.00028   0.00011  -1.01485
   D92       -0.00326  -0.00001  -0.00034  -0.00108  -0.00141  -0.00468
   D93        3.13856   0.00000  -0.00029  -0.00101  -0.00130   3.13726
   D94        2.12520   0.00000  -0.00030  -0.00110  -0.00141   2.12379
   D95       -1.01616   0.00000  -0.00026  -0.00104  -0.00130  -1.01746
   D96       -2.13265  -0.00001  -0.00029  -0.00112  -0.00142  -2.13406
   D97        1.00917   0.00000  -0.00024  -0.00106  -0.00130   1.00787
   D98       -3.14025  -0.00001  -0.00013   0.00013   0.00000  -3.14024
   D99        0.00175   0.00000  -0.00005   0.00010   0.00005   0.00179
   D100       0.00115  -0.00001  -0.00017   0.00008  -0.00009   0.00105
   D101      -3.14004   0.00000  -0.00009   0.00004  -0.00005  -3.14009
   D102       3.14004   0.00001   0.00015  -0.00003   0.00011   3.14015
   D103      -0.00710   0.00000   0.00006  -0.00002   0.00005  -0.00705
   D104      -0.00138   0.00002   0.00018   0.00001   0.00020  -0.00118
   D105       3.13467   0.00001   0.00010   0.00003   0.00013   3.13481
   D106      -0.00052   0.00000   0.00010  -0.00014  -0.00004  -0.00056
   D107      -3.13683   0.00002   0.00038   0.00025   0.00063  -3.13620
   D108       3.14070   0.00000   0.00003  -0.00011  -0.00008   3.14062
   D109       0.00439   0.00001   0.00031   0.00028   0.00059   0.00498
   D110       0.00111  -0.00001  -0.00013  -0.00010  -0.00023   0.00088
   D111       3.13533  -0.00001  -0.00007   0.00007   0.00000   3.13534
   D112      -3.13494   0.00000  -0.00005  -0.00012  -0.00017  -3.13511
   D113      -0.00071   0.00000   0.00001   0.00005   0.00006  -0.00065
   D114      -0.00036   0.00001   0.00002   0.00015   0.00017  -0.00019
   D115       3.13550  -0.00001  -0.00028  -0.00028  -0.00056   3.13494
   D116      -3.13438   0.00000  -0.00004  -0.00003  -0.00007  -3.13445
   D117       0.00148  -0.00002  -0.00035  -0.00045  -0.00080   0.00068
   D118      -1.47669  -0.00001   0.00030   0.00044   0.00074  -1.47596
   D119       1.12943   0.00000   0.00023   0.00041   0.00063   1.13007
   D120       2.94030   0.00000   0.00026   0.00021   0.00047   2.94077
   D121       1.67143   0.00001   0.00065   0.00093   0.00157   1.67300
   D122      -2.00563   0.00001   0.00057   0.00089   0.00147  -2.00416
   D123      -0.19476   0.00001   0.00061   0.00070   0.00130  -0.19345
   D124      -0.41652   0.00004   0.00122   0.00142   0.00265  -0.41387
   D125      -2.95868   0.00003   0.00110   0.00145   0.00255  -2.95613
   D126       1.48341   0.00002   0.00110   0.00163   0.00273   1.48614
   D127       2.87395   0.00000   0.00044   0.00081   0.00126   2.87521
   D128       0.33179   0.00000   0.00032   0.00084   0.00116   0.33295
   D129      -1.50931  -0.00001   0.00032   0.00102   0.00134  -1.50797
         Item               Value     Threshold  Converged?
 Maximum Force            0.000053     0.000450     YES
 RMS     Force            0.000013     0.000300     YES
 Maximum Displacement     0.003928     0.001800     NO 
 RMS     Displacement     0.000850     0.001200     YES
 Predicted change in Energy=-2.779989D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756964   -2.925901    3.048503
      2          6           0       -1.847343   -3.940848    2.320982
      3          6           0       -0.943597   -3.284680    1.312250
      4          6           0       -0.919567   -1.994544    0.811111
      5          7           0        0.128959   -3.932515    0.678670
      6          6           0        0.768385   -3.057305   -0.152356
      7          7           0        0.151590   -1.863290   -0.096411
      8          6           0       -1.587995    3.968625    2.839382
      9          6           0       -0.669694    4.670070    1.814137
     10          6           0       -0.053219    3.702595    0.840253
     11          6           0       -0.283043    2.353924    0.629197
     12          7           0        0.951307    4.040977   -0.080804
     13          6           0        1.307913    2.934653   -0.799129
     14          7           0        0.570318    1.886463   -0.390747
     15          6           0        5.760490    0.222896    2.232582
     16          6           0        5.999884   -0.178412    0.761569
     17          6           0        4.725882   -0.262192   -0.035640
     18          6           0        3.401691   -0.050641    0.315838
     19          7           0        4.685829   -0.603512   -1.397437
     20          6           0        3.391022   -0.595995   -1.834324
     21          7           0        2.584868   -0.261143   -0.807539
     22          1           0       -3.384428   -3.447219    3.778035
     23          1           0       -3.428487   -2.412476    2.348943
     24          1           0       -2.167208   -2.176925    3.590822
     25          1           0       -2.468606   -4.698144    1.821479
     26          1           0       -1.235596   -4.478147    3.059599
     27          1           0       -1.579151   -1.177432    1.050731
     28          1           0        0.387787   -4.904120    0.817387
     29          1           0        1.634102   -3.301295   -0.745578
     30          1           0       -2.433018    3.470078    2.348224
     31          1           0       -2.003385    4.707708    3.531348
     32          1           0       -1.035155    3.230526    3.433098
     33          1           0       -1.245389    5.428703    1.264528
     34          1           0        0.127523    5.209201    2.345550
     35          1           0       -0.979739    1.712350    1.142633
     36          1           0        1.349106    4.967570   -0.196700
     37          1           0        2.066452    2.922175   -1.564683
     38          1           0        5.293154    1.212420    2.308713
     39          1           0        5.127183   -0.507564    2.750849
     40          1           0        6.715589    0.267514    2.764934
     41          1           0        6.514584   -1.149566    0.726949
     42          1           0        6.676927    0.548289    0.289520
     43          1           0        3.000722    0.230755    1.274914
     44          1           0        5.495962   -0.817753   -1.970255
     45          1           0        3.087803   -0.818655   -2.845309
     46          8           0       -1.235433    0.085516   -1.594580
     47          1           0       -1.782352   -0.686720   -1.837260
     48          1           0       -1.616833    0.931385   -1.899545
     49         29           0        0.613966   -0.059617   -0.766298
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544932   0.000000
     3  C    2.536059   1.504943   0.000000
     4  C    3.041279   2.632220   1.384258   0.000000
     5  N    3.867548   2.569636   1.404098   2.207414   0.000000
     6  C    4.763491   3.706762   2.264432   2.215155   1.365819
     7  N    4.413538   3.762416   2.281252   1.410036   2.209740
     8  C    6.996050   7.930685   7.440283   6.334040   8.369266
     9  C    7.973653   8.705841   7.975272   6.744300   8.713873
    10  C    7.491567   7.989598   7.059573   5.762708   7.638992
    11  C    6.312677   6.703233   5.718107   4.398572   6.300119
    12  N    8.490066   8.792642   7.693927   6.381473   8.051684
    13  C    8.103925   8.183108   6.943150   5.643716   7.122627
    14  N    6.786612   6.867031   5.650917   4.327405   5.932870
    15  C    9.117438   8.673160   7.622000   7.180584   7.169116
    16  C    9.458391   8.841192   7.626538   7.153992   6.969069
    17  C    8.520579   7.892622   6.564697   5.965663   5.925640
    18  C    7.325545   6.834228   5.507574   4.764171   5.090321
    19  N    8.975246   8.224768   6.798640   6.183294   6.013114
    20  C    8.189518   7.476302   5.993236   5.247423   5.299864
    21  N    7.106698   6.555331   5.107382   4.231521   4.660394
    22  H    1.094395   2.174695   3.473351   4.121704   4.710144
    23  H    1.097239   2.199254   2.830221   2.972251   4.213757
    24  H    1.096762   2.196869   2.813580   3.052321   4.103060
    25  H    2.174760   1.099531   2.140758   3.275640   2.939311
    26  H    2.173510   1.099309   2.136084   3.365094   2.797955
    27  H    2.904390   3.053184   2.216487   1.077098   3.262905
    28  H    4.333669   2.860857   2.154080   3.189804   1.015013
    29  H    5.815276   4.683298   3.298404   3.263756   2.166189
    30  H    6.442351   7.434083   6.994167   5.874976   8.009339
    31  H    7.685897   8.734235   8.362166   7.313996   9.345486
    32  H    6.404228   7.302401   6.852321   5.847182   7.762164
    33  H    8.675646   9.448118   8.718739   7.444215   9.479687
    34  H    8.659924   9.360774   8.623284   7.439412   9.292441
    35  H    5.320174   5.839512   5.000039   3.722176   5.771393
    36  H    9.470905   9.793668   8.696727   7.391454   9.025882
    37  H    8.873941   8.804390   7.474102   6.223732   7.468151
    38  H    9.081706   8.805852   7.753317   7.150198   7.469692
    39  H    8.252074   7.785644   6.829079   6.522031   6.403628
    40  H   10.000378   9.551503   8.566884   8.199387   8.085569
    41  H    9.721449   8.958461   7.779830   7.482491   6.965869
    42  H   10.424984   9.845933   8.591276   8.027751   7.943861
    43  H    6.801547   6.480761   5.283685   4.531637   5.092675
    44  H    9.886507   9.060495   7.637309   7.090829   6.747093
    45  H    8.563808   7.797072   6.294344   5.550778   5.556016
    46  O    5.739505   5.649573   4.460163   3.195899   4.813918
    47  H    5.462096   5.280583   4.168012   3.077121   4.529702
    48  H    6.376656   6.450167   5.342666   4.049061   5.775163
    49  Cu   5.842214   5.536542   4.140942   2.929827   4.162031
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.345078   0.000000
     8  C    7.991665   6.756942   0.000000
     9  C    8.102313   6.856347   1.544807   0.000000
    10  C    6.881610   5.647864   2.534329   1.504825   0.000000
    11  C    5.567560   4.301199   3.032338   2.630230   1.384297
    12  N    7.100999   5.958201   3.870500   2.571809   1.404250
    13  C    6.050865   4.985093   4.763838   3.708337   2.264949
    14  N    4.953474   3.784523   4.407657   3.761330   2.280898
    15  C    6.431855   6.421537   8.270364   7.829414   6.917088
    16  C    6.040850   6.146339   8.893319   8.312578   7.190860
    17  C    4.846448   4.846788   8.125922   7.540632   6.271087
    18  C    4.024119   3.744169   6.886198   6.411410   5.128176
    19  N    4.787243   4.882523   8.843978   8.173524   6.782949
    20  C    3.970553   3.888483   8.214006   7.584993   6.123237
    21  N    3.398146   2.998903   6.971639   6.463916   5.038446
    22  H    5.731130   5.479378   7.687846   8.781632   8.417088
    23  H    4.928086   4.370162   6.659309   7.619673   7.145816
    24  H    4.837784   4.367021   6.218354   7.230525   6.826663
    25  H    4.131161   4.310467   8.770660   9.539370   8.795983
    26  H    4.043685   4.326911   8.456987   9.249935   8.558508
    27  H    3.239176   2.186733   5.448050   5.966840   5.117367
    28  H    2.120373   3.183938   9.312238   9.683847   8.618037
    29  H    1.077456   2.164975   8.722705   8.683449   7.376747
    30  H    7.688212   6.411026   1.097201   2.198759   2.826922
    31  H    9.030383   7.809134   1.094354   2.174618   3.472088
    32  H    7.459561   6.309736   1.096777   2.197017   2.812453
    33  H    8.836016   7.548303   2.174712   1.099554   2.140263
    34  H    8.659408   7.482238   2.173913   1.099371   2.137393
    35  H    5.242379   3.949727   2.887855   3.048795   2.216066
    36  H    8.045982   6.935759   4.340765   2.864877   2.154518
    37  H    6.279636   5.359403   5.817717   4.685942   3.299361
    38  H    6.690362   6.456028   7.431586   6.910535   6.077915
    39  H    5.824852   5.890790   8.070794   7.828736   6.943514
    40  H    7.411763   7.470857   9.091384   8.650371   7.830769
    41  H    6.118124   6.455618   9.813767   9.309349   8.166538
    42  H    6.935880   6.967401   9.301045   8.560746   7.453041
    43  H    4.222767   3.792507   6.121728   5.785346   4.644261
    44  H    5.538081   5.759058   9.809407   9.080371   7.689338
    45  H    4.200387   4.155605   8.780481   8.121288   6.625035
    46  O    3.996576   2.822444   5.904477   5.740866   4.517666
    47  H    3.868441   2.855698   6.601590   6.577682   5.424488
    48  H    4.965036   3.766806   5.628773   5.354089   4.198927
    49  Cu   3.063805   1.978832   5.837490   5.538624   4.144923
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207684   0.000000
    13  C    2.215514   1.366423   0.000000
    14  N    1.409620   2.209784   1.345186   0.000000
    15  C    6.605787   6.561840   6.030783   6.048736   0.000000
    16  C    6.775354   6.633322   5.843076   5.922139   1.543450
    17  C    5.689939   5.724222   4.741861   4.691646   2.539795
    18  C    4.411053   4.785712   3.813008   3.502614   3.051666
    19  N    6.127264   6.103397   4.928174   4.914350   3.874905
    20  C    5.316927   5.525264   4.228054   4.025281   4.777519
    21  N    4.138562   4.658851   3.441481   2.973943   4.422805
    22  H    7.292944   9.474297   9.148595   7.840084   9.974352
    23  H    5.964052   8.169047   7.806128   6.478983   9.560127
    24  H    5.731482   7.865638   7.581317   6.313323   8.393590
    25  H    7.478629   9.575318   8.910066   7.581956   9.597066
    26  H    7.313782   9.339172   8.735492   7.461533   8.469297
    27  H    3.785243   5.908924   5.354098   4.010677   7.564921
    28  H    7.291408   9.007722   8.056434   6.899633   7.560093
    29  H    6.127557   7.403856   6.244703   5.307578   6.190028
    30  H    2.970395   4.204730   4.918037   4.362319   8.814258
    31  H    4.113680   4.714062   5.732492   5.474139   9.059697
    32  H    3.032485   4.117082   4.846572   4.359568   7.527807
    33  H    3.283903   2.925949   4.122902   4.310938   8.781794
    34  H    3.356641   2.816125   4.056588   4.327121   7.523718
    35  H    1.077320   3.263163   3.240033   2.187291   6.988358
    36  H    3.190166   1.015013   2.120701   3.183926   6.919079
    37  H    3.264375   2.167294   1.077780   2.165466   5.945692
    38  H    5.934456   5.706326   5.339186   5.481478   1.096977
    39  H    6.477659   6.793042   6.248042   6.030424   1.096927
    40  H    7.608898   7.454139   7.004222   7.095328   1.094350
    41  H    7.647988   7.651421   6.791110   6.767645   2.172381
    42  H    7.198395   6.717048   5.975467   6.288414   2.172839
    43  H    3.963321   4.533858   3.805039   3.379743   2.921217
    44  H    7.086154   6.916008   5.743852   5.836917   4.337830
    45  H    5.787923   5.985242   4.630569   4.436245   5.832072
    46  O    3.316309   4.766447   3.901145   2.820170   7.975524
    47  H    4.192476   5.736649   4.872555   3.774748   8.618903
    48  H    3.193297   4.424106   3.711891   2.823521   8.485359
    49  Cu   2.928688   4.171159   3.073807   1.982466   5.963204
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505205   0.000000
    18  C    2.639244   1.386281   0.000000
    19  N    2.562959   1.404491   2.211333   0.000000
    20  C    3.703944   2.264628   2.218271   1.366548   0.000000
    21  N    3.759160   2.275911   1.404808   2.208900   1.347701
    22  H   10.385060   9.511343   8.341160  10.000061   9.248501
    23  H    9.818604   8.763772   7.507537   9.118654   8.203964
    24  H    8.871308   8.020730   6.801414   8.621048   7.926252
    25  H    9.657470   8.653741   7.637187   8.849485   8.032918
    26  H    8.724726   7.930574   6.973913   8.363089   7.773493
    27  H    7.650061   6.463073   5.159313   6.750770   5.776178
    28  H    7.336966   6.410477   5.735105   6.471000   5.883106
    29  H    5.575298   4.393093   3.849381   4.125045   3.404524
    30  H    9.324312   8.417987   7.111250   9.016768   8.242942
    31  H    9.777432   9.094304   7.886459   9.861419   9.274661
    32  H    8.261338   7.577650   6.337899   8.412109   7.872677
    33  H    9.175331   8.350617   7.246970   8.868654   8.209517
    34  H    8.125269   7.533334   6.519650   8.281047   7.862701
    35  H    7.241224   6.151525   4.794648   6.626752   5.770119
    36  H    7.002082   6.227277   5.445938   6.603972   6.148535
    37  H    5.522406   4.421621   3.762560   4.395404   3.768913
    38  H    2.197165   2.827061   3.023988   4.171571   4.904409
    39  H    2.197085   2.825911   3.019169   4.172802   4.903661
    40  H    2.173604   3.476023   4.132942   4.712106   5.740346
    41  H    1.099661   2.137388   3.326673   2.855790   4.077156
    42  H    1.099687   2.137565   3.329652   2.852532   4.076429
    43  H    3.070165   2.221875   1.076934   3.267576   3.240866
    44  H    2.850536   2.155088   3.193847   1.015054   2.120950
    45  H    4.679711   3.299574   3.268214   2.167096   1.078707
    46  O    7.613863   6.171586   5.017086   5.964476   4.682523
    47  H    8.220431   6.766326   5.649312   6.483652   5.174170
    48  H    8.144173   6.717797   5.572959   6.506271   5.236005
    49  Cu   5.599697   4.181238   2.990403   4.156228   3.023313
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.173803   0.000000
    23  H    7.124047   1.764919   0.000000
    24  H    6.752630   1.769271   1.785658   0.000000
    25  H    7.220548   2.496328   2.534534   3.094828   0.000000
    26  H    6.879958   2.489264   3.095286   2.538842   1.761151
    27  H    4.651000   3.981098   2.575021   2.792285   3.712222
    28  H    5.387466   5.011746   4.808108   4.653766   3.034734
    29  H    3.185957   6.757959   5.999656   5.875247   5.037180
    30  H    7.004286   7.127310   5.966189   5.788207   8.185266
    31  H    8.035389   8.274719   7.357039   6.886839   9.571319
    32  H    6.578702   7.087337   6.224702   5.526929   8.216807
    33  H    7.165101   9.469699   8.211332   8.006682  10.215649
    34  H    6.775336   9.450895   8.410421   7.833986  10.255243
    35  H    4.517108   6.272881   4.946286   4.746596   6.616041
    36  H    5.407372  10.440955   9.152638   8.817799  10.586501
    37  H    3.312934   9.941122   8.600543   8.396662   9.492213
    38  H    4.383745   9.958492   9.445026   8.293881   9.768167
    39  H    4.380207   9.063344   8.774378   7.529971   8.724718
    40  H    5.486793  10.809068  10.500365   9.249943  10.483192
    41  H    4.311220  10.610314  10.153347   9.199496   9.720499
    42  H    4.313197  11.373860  10.729714   9.825686  10.654236
    43  H    2.179795   7.782239   7.033842   6.153685   7.382840
    44  H    3.183739  10.900379  10.042132   9.565411   9.636858
    45  H    2.171698   9.626412   8.484254   8.419253   8.228185
    46  O    3.915904   6.779630   5.157599   5.733693   6.006129
    47  H    4.507111   6.458990   4.817914   5.642065   5.472554
    48  H    4.502098   7.384544   5.702031   6.333138   6.801701
    49  Cu   1.981607   6.936423   5.619795   5.585912   6.141236
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.879214   0.000000
    28  H    2.800776   4.220367   0.000000
    29  H    4.909127   4.250002   2.562266   0.000000
    30  H    8.069334   4.900197   8.968144   8.483194   0.000000
    31  H    9.229950   6.400650  10.269885   9.780979   1.765246
    32  H    7.720318   5.040010   8.662516   8.200668   1.785597
    33  H   10.068170   6.618015  10.470646   9.409828   2.533983
    34  H    9.808805   6.736347  10.231436   9.178965   3.095307
    35  H    6.485559   2.952725   6.764141   5.961053   2.579744
    36  H   10.320162   6.920392   9.970094   8.291962   4.798289
    37  H    9.330181   6.077631   8.351232   6.292014   5.988011
    38  H    8.693156   7.383934   7.981149   6.564372   8.049367
    39  H    7.506385   6.950830   6.747581   5.677284   8.552215
    40  H    9.264420   8.592384   8.401179   7.133134   9.701911
    41  H    8.751343   8.100256   7.186271   5.533297  10.199472
    42  H    9.774785   8.468789   8.340305   6.428127   9.786022
    43  H    6.580672   4.796716   5.779593   4.292484   6.416443
    44  H    9.165795   7.701490   7.110752   4.752029   9.995173
    45  H    8.182396   6.090017   6.115264   3.561688   8.708931
    46  O    6.518313   2.951415   5.774851   4.519461   5.332464
    47  H    6.217161   2.936424   5.435359   4.438461   5.934696
    48  H    7.348571   3.626660   6.741910   5.460385   5.015443
    49  Cu   6.130398   3.059553   5.101806   3.398468   5.607415
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768952   0.000000
    33  H    2.496571   3.094976   0.000000
    34  H    2.489655   2.539632   1.761158   0.000000
    35  H    3.965600   2.748483   3.727828   3.860181   0.000000
    36  H    5.020465   4.677334   3.013177   2.830846   4.220638
    37  H    6.761749   5.890065   5.025477   4.927460   4.251178
    38  H    8.182381   6.736801   7.849835   6.531413   6.399911
    39  H    8.868667   7.239696   8.835050   7.605411   6.693943
    40  H    9.814440   8.324657   9.605533   8.246137   7.996092
    41  H   10.711121   9.138217  10.187237   9.156874   8.032947
    42  H   10.156675   8.749440   9.355864   8.297353   7.791494
    43  H    7.083481   5.472174   6.711798   5.846919   4.249317
    44  H   10.818437   9.393630   9.743092   9.152622   7.617493
    45  H    9.855082   8.533056   8.642731   8.487834   6.233343
    46  O    6.944750   5.933696   6.060053   6.605635   3.194417
    47  H    7.613847   6.609069   6.878067   7.476992   3.908898
    48  H    6.626058   5.836221   5.511369   6.274019   3.204784
    49  Cu   6.931643   5.583867   6.140286   6.138458   3.053486
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563124   0.000000
    38  H    5.994477   5.323350   0.000000
    39  H    7.275920   6.305157   1.783642   0.000000
    40  H    7.724050   6.885294   1.767571   1.767478   0.000000
    41  H    8.059445   6.451087   3.094002   2.536378   2.490362
    42  H    6.939174   5.507257   2.536344   3.094297   2.491587
    43  H    5.227897   4.022427   2.699565   2.691716   4.002717
    44  H    7.335658   5.090490   4.740496   4.745633   5.008723
    45  H    6.596863   4.083744   5.962615   5.964296   6.768708
    46  O    5.698101   4.353157   7.689477   7.727702   9.069577
    47  H    6.668468   5.283154   8.417756   8.296054   9.711115
    48  H    5.290299   4.200234   8.095451   8.317361   9.572217
    49  Cu   5.112483   3.411483   5.741826   5.739347   7.057366
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760799   0.000000
    43  H    3.814810   3.819204   0.000000
    44  H    2.902172   2.892634   4.225721   0.000000
    45  H    4.961185   4.957569   4.252656   2.562215   0.000000
    46  O    8.183990   8.146744   5.118603   6.802110   4.590449
    47  H    8.696467   8.809532   5.779722   7.280708   4.975136
    48  H    8.794814   8.586339   5.647113   7.325048   5.107906
    49  Cu   6.183451   6.184157   3.153960   5.085093   3.319382
                   46         47         48         49
    46  O    0.000000
    47  H    0.976915   0.000000
    48  H    0.976711   1.627741   0.000000
    49  Cu   2.031598   2.698622   2.691244   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.087213    1.154818    1.711695
      2          6           0       -5.116601   -0.313095    1.230884
      3          6           0       -3.872500   -0.697069    0.476145
      4          6           0       -2.823211    0.067814   -0.003559
      5          7           0       -3.540414   -2.015780    0.126561
      6          6           0       -2.338023   -2.030669   -0.521123
      7          7           0       -1.872700   -0.772439   -0.618949
      8          6           0        0.790603    4.948055    1.797459
      9          6           0        2.080341    4.581336    1.030307
     10          6           0        1.934778    3.310002    0.238463
     11          6           0        0.826275    2.523077   -0.022784
     12          7           0        2.996356    2.654994   -0.406468
     13          6           0        2.535502    1.521525   -1.014723
     14          7           0        1.211894    1.412694   -0.800844
     15          6           0        2.952877   -2.940295    3.021153
     16          6           0        3.059847   -3.649691    1.654570
     17          6           0        2.295728   -2.942019    0.567847
     18          6           0        1.524471   -1.790178    0.581983
     19          7           0        2.245388   -3.391596   -0.761792
     20          6           0        1.474722   -2.541892   -1.504443
     21          7           0        1.021280   -1.553685   -0.708116
     22          1           0       -6.004259    1.382216    2.263978
     23          1           0       -5.032822    1.854424    0.868174
     24          1           0       -4.239498    1.339246    2.382704
     25          1           0       -5.998246   -0.472898    0.593599
     26          1           0       -5.234286   -0.979112    2.097516
     27          1           0       -2.694105    1.134878    0.066058
     28          1           0       -4.109207   -2.832747    0.324784
     29          1           0       -1.850967   -2.921193   -0.882583
     30          1           0       -0.048658    5.124521    1.113098
     31          1           0        0.946913    5.870184    2.365663
     32          1           0        0.510620    4.161894    2.509134
     33          1           0        2.353095    5.405708    0.355743
     34          1           0        2.911416    4.473753    1.741895
     35          1           0       -0.188655    2.679276    0.303001
     36          1           0        3.958799    2.977102   -0.420676
     37          1           0        3.151488    0.832855   -1.569614
     38          1           0        3.362279   -1.923421    2.979735
     39          1           0        1.913263   -2.888597    3.367247
     40          1           0        3.523227   -3.494989    3.772564
     41          1           0        2.688103   -4.680396    1.747896
     42          1           0        4.117662   -3.726752    1.364050
     43          1           0        1.308678   -1.139558    1.412593
     44          1           0        2.714492   -4.218623   -1.117182
     45          1           0        1.280635   -2.659711   -2.558984
     46          8           0       -1.097406    1.264033   -2.412797
     47          1           0       -1.984153    1.087691   -2.782858
     48          1           0       -0.673829    2.053201   -2.802361
     49         29           0       -0.129687   -0.003478   -1.154096
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1928374      0.1767369      0.1186466
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2226.3236524290 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13240 LenP2D=   52004.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.49D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000013    0.000011   -0.000051 Ang=  -0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.59085154     A.U. after   10 cycles
            NFock= 10  Conv=0.95D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13240 LenP2D=   52004.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000002650   -0.000006629    0.000001677
      3        6          -0.000007499    0.000052095   -0.000007002
      4        6          -0.000021226   -0.000008431    0.000021046
      5        7           0.000016808   -0.000042585    0.000003551
      6        6          -0.000005598    0.000003530    0.000008220
      7        7           0.000015229   -0.000017804   -0.000021665
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000007965    0.000009134   -0.000014249
     10        6          -0.000054236   -0.000028554    0.000000331
     11        6           0.000019518    0.000006092    0.000018159
     12        7           0.000054605    0.000019680   -0.000017145
     13        6          -0.000009041    0.000022745    0.000008703
     14        7          -0.000013020   -0.000006943    0.000004002
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000018534    0.000008109    0.000012136
     17        6           0.000025626    0.000007111   -0.000046420
     18        6          -0.000009751   -0.000014896   -0.000011624
     19        7           0.000022461   -0.000000480    0.000041331
     20        6          -0.000019415    0.000029946   -0.000008458
     21        7          -0.000019538   -0.000036529    0.000007091
     22        1          -0.000006150    0.000001405   -0.000005517
     23        1          -0.000006800    0.000002878    0.000005292
     24        1           0.000004004    0.000001254   -0.000006596
     25        1           0.000003295   -0.000003177   -0.000007768
     26        1           0.000003672    0.000001676    0.000002759
     27        1           0.000004353    0.000015967   -0.000004162
     28        1          -0.000001733    0.000001329   -0.000001379
     29        1           0.000000218   -0.000001797    0.000004049
     30        1           0.000001097   -0.000000172   -0.000002876
     31        1           0.000001797    0.000001788    0.000002101
     32        1           0.000003407   -0.000002030    0.000001241
     33        1           0.000001899   -0.000009916    0.000001383
     34        1           0.000006338   -0.000004120    0.000006132
     35        1          -0.000007861   -0.000007174   -0.000018095
     36        1          -0.000009790    0.000002819    0.000000487
     37        1          -0.000003232   -0.000003986   -0.000002473
     38        1          -0.000002774   -0.000001823    0.000001633
     39        1          -0.000002634   -0.000000526    0.000002299
     40        1           0.000000782   -0.000001532   -0.000002222
     41        1           0.000002878   -0.000002101   -0.000000063
     42        1           0.000006658    0.000000464   -0.000000941
     43        1          -0.000001023   -0.000003816    0.000000748
     44        1          -0.000003568   -0.000002346   -0.000002847
     45        1           0.000002460   -0.000009432    0.000002664
     46        8           0.000006988   -0.000046265   -0.000095567
     47        1           0.000004808    0.000027081    0.000050855
     48        1           0.000003740    0.000014058    0.000013744
     49       29          -0.000011411    0.000037721    0.000057081
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000095567 RMS     0.000017931

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000038030 RMS     0.000008631
 Search for a local minimum.
 Step number  31 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   22   23   24   25   26
                                                     27   28   29   30   31
 DE= -4.40D-07 DEPred=-2.78D-07 R= 1.58D+00
 Trust test= 1.58D+00 RLast= 9.00D-03 DXMaxT set to 2.41D+00
 ITU=  0  0  1  1  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00094   0.00133   0.00216   0.00234   0.00244
     Eigenvalues ---    0.00258   0.00304   0.00783   0.00839   0.01313
     Eigenvalues ---    0.01410   0.01460   0.01583   0.01609   0.01782
     Eigenvalues ---    0.01851   0.01857   0.01865   0.01920   0.02010
     Eigenvalues ---    0.02089   0.02173   0.02218   0.02282   0.02300
     Eigenvalues ---    0.02786   0.03442   0.03691   0.03856   0.04061
     Eigenvalues ---    0.04197   0.04354   0.04476   0.04816   0.05140
     Eigenvalues ---    0.05269   0.05310   0.05319   0.05364   0.05373
     Eigenvalues ---    0.05422   0.05572   0.05610   0.05632   0.05946
     Eigenvalues ---    0.07525   0.08504   0.09395   0.09429   0.09466
     Eigenvalues ---    0.10631   0.10767   0.12671   0.12937   0.13031
     Eigenvalues ---    0.13555   0.13609   0.13904   0.15184   0.15370
     Eigenvalues ---    0.15849   0.15995   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16002   0.16003   0.16005   0.16011   0.16017
     Eigenvalues ---    0.16021   0.16023   0.16061   0.16070   0.16121
     Eigenvalues ---    0.16161   0.16311   0.16729   0.21405   0.22165
     Eigenvalues ---    0.22643   0.22788   0.22944   0.23430   0.23511
     Eigenvalues ---    0.23602   0.23934   0.24356   0.24716   0.25217
     Eigenvalues ---    0.27263   0.27295   0.28097   0.30627   0.31900
     Eigenvalues ---    0.32157   0.32426   0.33693   0.33721   0.33773
     Eigenvalues ---    0.33880   0.33895   0.33968   0.34027   0.34033
     Eigenvalues ---    0.34077   0.34103   0.34172   0.34253   0.34284
     Eigenvalues ---    0.34419   0.34483   0.36147   0.36231   0.36335
     Eigenvalues ---    0.36347   0.36369   0.36439   0.39392   0.39756
     Eigenvalues ---    0.40649   0.42611   0.42992   0.43032   0.45276
     Eigenvalues ---    0.45421   0.45539   0.45579   0.45789   0.47053
     Eigenvalues ---    0.47661   0.49267   0.49859   0.49902   0.53688
     Eigenvalues ---    0.54533   0.54710   0.631711000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    31   30   29   28   27
 RFO step:  Lambda=-5.10798505D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.44565   -0.34164   -0.17768    0.03611    0.03756
 Iteration  1 RMS(Cart)=  0.00066351 RMS(Int)=  0.00000028
 Iteration  2 RMS(Cart)=  0.00000043 RMS(Int)=  0.00000013
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20991  -0.00001   0.00000   0.00000   0.00000  -5.20991
    Y1       -5.52915   0.00001   0.00000   0.00000   0.00000  -5.52915
    Z1        5.76084   0.00000   0.00000   0.00000   0.00000   5.76084
    X8       -3.00087   0.00000   0.00000   0.00000   0.00000  -3.00087
    Y8        7.49961   0.00000   0.00000   0.00000   0.00000   7.49961
    Z8        5.36566  -0.00001   0.00000   0.00000   0.00000   5.36566
   X15       10.88575   0.00000   0.00000   0.00000   0.00000  10.88575
   Y15        0.42121   0.00000   0.00000   0.00000   0.00000   0.42121
   Z15        4.21897   0.00001   0.00000   0.00000   0.00000   4.21897
    R1        2.91950  -0.00001  -0.00002  -0.00002  -0.00004   2.91946
    R2        2.06811   0.00000   0.00000  -0.00001   0.00000   2.06810
    R3        2.07348   0.00000   0.00001   0.00000   0.00001   2.07350
    R4        2.07258   0.00000  -0.00001   0.00000   0.00000   2.07258
    R5        2.84393  -0.00001   0.00003  -0.00004  -0.00001   2.84392
    R6        2.07781   0.00000   0.00000   0.00001   0.00001   2.07782
    R7        2.07739   0.00000   0.00000   0.00000   0.00001   2.07740
    R8        2.61587  -0.00001   0.00001  -0.00002  -0.00001   2.61586
    R9        2.65336   0.00002  -0.00006   0.00004  -0.00002   2.65334
   R10        2.66458   0.00001   0.00004   0.00000   0.00004   2.66463
   R11        2.03542   0.00001  -0.00001   0.00002   0.00001   2.03543
   R12        2.58102   0.00000   0.00003  -0.00001   0.00002   2.58104
   R13        1.91810   0.00000   0.00000   0.00000   0.00000   1.91810
   R14        2.54183   0.00001  -0.00005   0.00001  -0.00003   2.54180
   R15        2.03610   0.00000   0.00000   0.00000   0.00000   2.03609
   R16        3.73945   0.00000  -0.00009   0.00003  -0.00006   3.73939
   R17        2.91926   0.00000   0.00001   0.00000   0.00001   2.91927
   R18        2.07341   0.00000   0.00000   0.00000   0.00000   2.07341
   R19        2.06803   0.00000  -0.00001   0.00001   0.00000   2.06803
   R20        2.07261   0.00000   0.00001   0.00000   0.00001   2.07262
   R21        2.84371  -0.00001  -0.00001  -0.00001  -0.00001   2.84369
   R22        2.07786  -0.00001   0.00000  -0.00001  -0.00001   2.07784
   R23        2.07751   0.00001   0.00000   0.00001   0.00000   2.07751
   R24        2.61594  -0.00001  -0.00002  -0.00002  -0.00004   2.61591
   R25        2.65365   0.00003  -0.00001   0.00006   0.00005   2.65370
   R26        2.66380  -0.00001   0.00004  -0.00002   0.00002   2.66382
   R27        2.03584   0.00000   0.00001   0.00000   0.00001   2.03585
   R28        2.58217  -0.00001  -0.00001  -0.00001  -0.00003   2.58214
   R29        1.91810   0.00000   0.00000   0.00000   0.00000   1.91810
   R30        2.54203   0.00002  -0.00001   0.00002   0.00001   2.54204
   R31        2.03671   0.00000   0.00000   0.00000   0.00000   2.03671
   R32        3.74632   0.00000  -0.00006   0.00005  -0.00001   3.74631
   R33        2.91670  -0.00001   0.00002  -0.00002   0.00000   2.91670
   R34        2.07299   0.00000   0.00000   0.00000   0.00000   2.07298
   R35        2.07289   0.00000   0.00000   0.00001   0.00000   2.07290
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   R37        2.84443  -0.00001  -0.00002   0.00000  -0.00002   2.84440
   R38        2.07806   0.00000   0.00000   0.00001   0.00001   2.07807
   R39        2.07811   0.00000   0.00000   0.00001   0.00001   2.07811
   R40        2.61969   0.00001   0.00001   0.00001   0.00002   2.61971
   R41        2.65410  -0.00003  -0.00003  -0.00004  -0.00007   2.65403
   R42        2.65470  -0.00002  -0.00005  -0.00001  -0.00006   2.65464
   R43        2.03511   0.00000   0.00000   0.00000   0.00000   2.03511
   R44        2.58240   0.00002   0.00004   0.00002   0.00006   2.58246
   R45        1.91817   0.00000   0.00001   0.00000   0.00000   1.91818
   R46        2.54679   0.00000   0.00000   0.00000  -0.00001   2.54678
   R47        2.03846   0.00000   0.00000   0.00000   0.00000   2.03846
   R48        3.74469  -0.00001  -0.00006  -0.00003  -0.00009   3.74461
   R49        1.84610  -0.00004   0.00005  -0.00005   0.00000   1.84610
   R50        1.84572   0.00001   0.00000   0.00001   0.00000   1.84572
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    A2        1.94712   0.00001   0.00003   0.00003   0.00007   1.94719
    A3        1.94430  -0.00001   0.00001  -0.00003  -0.00002   1.94429
    A4        1.87236  -0.00001  -0.00002  -0.00004  -0.00005   1.87230
    A5        1.87967   0.00001   0.00000   0.00003   0.00004   1.87970
    A6        1.90160   0.00000  -0.00003  -0.00001  -0.00004   1.90156
    A7        1.96359   0.00000   0.00006  -0.00006   0.00001   1.96360
    A8        1.91105   0.00001   0.00003   0.00005   0.00008   1.91113
    A9        1.90958   0.00000  -0.00005   0.00002  -0.00003   1.90955
   A10        1.91252  -0.00001   0.00005  -0.00004   0.00001   1.91253
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   A12        1.85775   0.00000  -0.00004   0.00003   0.00000   1.85774
   A13        2.29088   0.00002   0.00002   0.00003   0.00005   2.29093
   A14        2.16519  -0.00004   0.00000  -0.00010  -0.00010   2.16509
   A15        1.82699   0.00002  -0.00002   0.00006   0.00005   1.82703
   A16        1.91023  -0.00001  -0.00001  -0.00005  -0.00006   1.91017
   A17        2.23429   0.00002   0.00002   0.00007   0.00009   2.23438
   A18        2.13858  -0.00001  -0.00001  -0.00002  -0.00003   2.13855
   A19        1.91401  -0.00002   0.00004  -0.00006  -0.00002   1.91399
   A20        2.18313   0.00001   0.00000   0.00002   0.00003   2.18316
   A21        2.18605   0.00001  -0.00005   0.00003  -0.00001   2.18604
   A22        1.90587   0.00000  -0.00003   0.00002   0.00000   1.90587
   A23        2.17250  -0.00001   0.00001  -0.00002  -0.00001   2.17249
   A24        2.20478   0.00000   0.00001   0.00000   0.00001   2.20480
   A25        1.86762   0.00001   0.00001   0.00002   0.00003   1.86765
   A26        2.07171  -0.00002  -0.00022  -0.00001  -0.00023   2.07148
   A27        2.32937   0.00001   0.00031   0.00001   0.00032   2.32969
   A28        1.94663   0.00000   0.00003  -0.00003   0.00001   1.94663
   A29        1.91625   0.00000   0.00001   0.00000   0.00000   1.91625
   A30        1.94465   0.00000   0.00000  -0.00001  -0.00001   1.94464
   A31        1.87296   0.00000   0.00003   0.00001   0.00004   1.87300
   A32        1.90154   0.00000  -0.00006   0.00002  -0.00004   1.90150
   A33        1.87920   0.00000  -0.00001   0.00002   0.00001   1.87921
   A34        1.96179   0.00001  -0.00003   0.00004   0.00001   1.96180
   A35        1.91111   0.00000   0.00001  -0.00001   0.00000   1.91111
   A36        1.91021  -0.00001   0.00004  -0.00004   0.00000   1.91020
   A37        1.91195   0.00000   0.00003  -0.00001   0.00003   1.91198
   A38        1.90821   0.00000  -0.00003  -0.00002  -0.00005   1.90815
   A39        1.85765   0.00001  -0.00002   0.00004   0.00002   1.85768
   A40        2.28766   0.00002   0.00009   0.00003   0.00013   2.28779
   A41        2.16834  -0.00003  -0.00010  -0.00004  -0.00015   2.16819
   A42        1.82712   0.00001   0.00001   0.00001   0.00002   1.82714
   A43        1.91017   0.00000  -0.00001  -0.00001  -0.00002   1.91015
   A44        2.23306   0.00001   0.00000   0.00005   0.00005   2.23311
   A45        2.13986  -0.00001   0.00001  -0.00004  -0.00003   2.13984
   A46        1.91389  -0.00002   0.00000  -0.00001  -0.00001   1.91387
   A47        2.18368   0.00000  -0.00001  -0.00002  -0.00003   2.18365
   A48        2.18562   0.00001   0.00001   0.00003   0.00004   2.18566
   A49        1.90519   0.00001   0.00001  -0.00001   0.00000   1.90519
   A50        2.17299   0.00000  -0.00002   0.00002   0.00000   2.17300
   A51        2.20499  -0.00001   0.00001  -0.00001  -0.00001   2.20498
   A52        1.86837   0.00000  -0.00002   0.00003   0.00001   1.86838
   A53        2.06682  -0.00002  -0.00008   0.00001  -0.00007   2.06675
   A54        2.33968   0.00001   0.00009  -0.00001   0.00008   2.33975
   A55        1.94632   0.00000  -0.00001   0.00001   0.00000   1.94632
   A56        1.94626   0.00000   0.00001   0.00000   0.00001   1.94627
   A57        1.91650   0.00000  -0.00003   0.00000  -0.00003   1.91647
   A58        1.89857   0.00000   0.00001  -0.00002  -0.00001   1.89856
   A59        1.87683   0.00000   0.00001   0.00002   0.00003   1.87686
   A60        1.87674   0.00000   0.00001  -0.00001  -0.00001   1.87674
   A61        1.96923   0.00000   0.00000   0.00000   0.00000   1.96922
   A62        1.90946   0.00000   0.00001  -0.00003  -0.00002   1.90944
   A63        1.91005   0.00000  -0.00001   0.00002   0.00001   1.91007
   A64        1.90745   0.00000   0.00001  -0.00001   0.00000   1.90745
   A65        1.90766   0.00000   0.00000   0.00003   0.00003   1.90770
   A66        1.85659   0.00000  -0.00001  -0.00002  -0.00003   1.85656
   A67        2.29924  -0.00002  -0.00008  -0.00003  -0.00011   2.29913
   A68        2.15460   0.00002   0.00007   0.00004   0.00011   2.15471
   A69        1.82935   0.00000   0.00001  -0.00001   0.00000   1.82935
   A70        1.90688   0.00001  -0.00002   0.00002   0.00000   1.90688
   A71        2.24122   0.00000   0.00001  -0.00002  -0.00001   2.24121
   A72        2.13509  -0.00001   0.00002  -0.00001   0.00001   2.13509
   A73        1.91311   0.00000   0.00000   0.00001   0.00001   1.91312
   A74        2.18426   0.00001   0.00002   0.00002   0.00003   2.18429
   A75        2.18580   0.00000  -0.00002  -0.00002  -0.00004   2.18576
   A76        1.90134   0.00000  -0.00004   0.00001  -0.00003   1.90131
   A77        2.17103   0.00000  -0.00003  -0.00001  -0.00003   2.17099
   A78        2.21079   0.00000   0.00007   0.00000   0.00007   2.21086
   A79        1.87410  -0.00001   0.00005  -0.00002   0.00002   1.87412
   A80        2.14889   0.00001   0.00004   0.00003   0.00008   2.14897
   A81        2.26018   0.00000  -0.00009  -0.00001  -0.00010   2.26008
   A82        1.96970   0.00001  -0.00016   0.00010  -0.00006   1.96965
   A83        2.15849   0.00001   0.00025   0.00010   0.00035   2.15884
   A84        2.14676  -0.00001  -0.00002  -0.00007  -0.00009   2.14667
   A85        2.54185   0.00000   0.00009  -0.00009  -0.00001   2.54184
   A86        1.71808  -0.00001  -0.00026   0.00001  -0.00025   1.71783
   A87        1.56122   0.00001   0.00022   0.00011   0.00032   1.56155
   A88        1.69680   0.00001   0.00000   0.00007   0.00007   1.69687
   A89        1.55786   0.00000  -0.00001   0.00006   0.00005   1.55791
   A90        2.70025  -0.00003   0.00008  -0.00036  -0.00028   2.69997
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    D5       -1.05055   0.00000  -0.00027   0.00018  -0.00009  -1.05064
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    D8        3.10327   0.00000  -0.00025   0.00018  -0.00007   3.10320
    D9        1.07344   0.00000  -0.00020   0.00010  -0.00010   1.07335
   D10       -0.17410   0.00000   0.00059  -0.00013   0.00046  -0.17364
   D11        2.94735   0.00000   0.00038  -0.00011   0.00027   2.94762
   D12        1.95621   0.00000   0.00071  -0.00014   0.00058   1.95678
   D13       -1.20553   0.00000   0.00050  -0.00012   0.00038  -1.20515
   D14       -2.29816   0.00000   0.00066  -0.00012   0.00054  -2.29762
   D15        0.82328   0.00000   0.00045  -0.00010   0.00035   0.82363
   D16        3.11555   0.00000  -0.00012   0.00009  -0.00003   3.11552
   D17       -0.01175   0.00000  -0.00043   0.00024  -0.00019  -0.01194
   D18       -0.00879   0.00000   0.00006   0.00008   0.00014  -0.00865
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   D20       -3.11581   0.00000   0.00009  -0.00012  -0.00004  -3.11584
   D21        0.02702   0.00000   0.00015  -0.00006   0.00009   0.02710
   D22        0.01013   0.00000  -0.00008  -0.00011  -0.00019   0.00995
   D23       -3.13023   0.00000  -0.00001  -0.00005  -0.00006  -3.13029
   D24        0.00442   0.00000  -0.00003  -0.00002  -0.00005   0.00437
   D25       -2.97930   0.00000  -0.00057  -0.00013  -0.00070  -2.98000
   D26        3.13266   0.00000   0.00026  -0.00016   0.00011   3.13276
   D27        0.14894   0.00000  -0.00028  -0.00027  -0.00055   0.14839
   D28       -0.00779   0.00000   0.00006   0.00010   0.00016  -0.00763
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   D30        3.13257   0.00000   0.00000   0.00004   0.00004   3.13261
   D31       -0.01675   0.00000  -0.00019  -0.00003  -0.00023  -0.01698
   D32        0.00209   0.00000  -0.00002  -0.00005  -0.00007   0.00202
   D33        2.95251   0.00000   0.00056   0.00009   0.00064   2.95316
   D34       -3.13159   0.00000   0.00017   0.00003   0.00020  -3.13139
   D35       -0.18117   0.00000   0.00075   0.00016   0.00091  -0.18025
   D36        0.45967   0.00000   0.00039  -0.00007   0.00033   0.46000
   D37        2.48836   0.00002   0.00002   0.00001   0.00003   2.48839
   D38       -1.07419  -0.00001   0.00010  -0.00033  -0.00023  -1.07442
   D39       -2.47326   0.00000  -0.00027  -0.00022  -0.00048  -2.47375
   D40       -0.44458   0.00002  -0.00064  -0.00014  -0.00078  -0.44535
   D41        2.27606  -0.00001  -0.00056  -0.00048  -0.00104   2.27502
   D42       -1.07886   0.00000   0.00002  -0.00006  -0.00004  -1.07890
   D43        1.05038   0.00000   0.00005  -0.00005   0.00000   1.05039
   D44        3.08049   0.00000   0.00006  -0.00003   0.00003   3.08052
   D45        3.13059   0.00000  -0.00004  -0.00005  -0.00009   3.13049
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   D48        1.05032   0.00000  -0.00004  -0.00006  -0.00010   1.05022
   D49       -3.10362   0.00000  -0.00001  -0.00005  -0.00006  -3.10368
   D50       -1.07352   0.00000   0.00000  -0.00003  -0.00003  -1.07355
   D51        0.13866   0.00000   0.00076   0.00019   0.00095   0.13961
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   D53       -1.99010   0.00000   0.00075   0.00018   0.00092  -1.98918
   D54        1.16462   0.00000   0.00085   0.00044   0.00128   1.16590
   D55        2.26364   0.00000   0.00077   0.00014   0.00091   2.26455
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   D57       -3.12374   0.00001   0.00014   0.00007   0.00021  -3.12354
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   D61        3.12315   0.00000  -0.00010  -0.00005  -0.00015   3.12300
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   D80        2.70241   0.00000  -0.00089   0.00025  -0.00064   2.70178
   D81        0.66783  -0.00001  -0.00045   0.00019  -0.00025   0.66758
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   D84        3.09148   0.00000   0.00002   0.00010   0.00012   3.09160
   D85        1.06367   0.00000   0.00003   0.00013   0.00016   1.06383
   D86        1.06191   0.00000   0.00005   0.00006   0.00011   1.06202
   D87       -1.06543   0.00000   0.00003   0.00009   0.00012  -1.06531
   D88       -3.09324   0.00000   0.00005   0.00011   0.00016  -3.09308
   D89        3.14029   0.00000   0.00004   0.00004   0.00009   3.14038
   D90        1.01295   0.00000   0.00003   0.00007   0.00010   1.01305
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   D92       -0.00468   0.00000  -0.00040  -0.00043  -0.00083  -0.00550
   D93        3.13726   0.00000  -0.00042  -0.00023  -0.00065   3.13661
   D94        2.12379   0.00000  -0.00038  -0.00046  -0.00085   2.12295
   D95       -1.01746   0.00000  -0.00041  -0.00027  -0.00067  -1.01813
   D96       -2.13406   0.00000  -0.00039  -0.00047  -0.00086  -2.13493
   D97        1.00787   0.00000  -0.00041  -0.00027  -0.00069   1.00719
   D98       -3.14024  -0.00001   0.00001  -0.00010  -0.00009  -3.14034
   D99        0.00179   0.00000  -0.00002   0.00015   0.00013   0.00192
   D100       0.00105  -0.00001   0.00002  -0.00027  -0.00025   0.00081
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   D102       3.14015   0.00001   0.00004  -0.00005  -0.00001   3.14014
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   D104      -0.00118   0.00001   0.00002   0.00011   0.00013  -0.00105
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   D106      -0.00056   0.00001  -0.00006   0.00034   0.00028  -0.00028
   D107      -3.13620   0.00001   0.00034   0.00046   0.00080  -3.13540
   D108       3.14062   0.00000  -0.00004   0.00011   0.00007   3.14069
   D109       0.00498   0.00001   0.00037   0.00023   0.00060   0.00558
   D110       0.00088   0.00000  -0.00007   0.00010   0.00004   0.00091
   D111       3.13534   0.00000   0.00003   0.00004   0.00008   3.13541
   D112      -3.13511   0.00000  -0.00007   0.00007   0.00000  -3.13510
   D113      -0.00065   0.00000   0.00003   0.00001   0.00004  -0.00061
   D114      -0.00019   0.00000   0.00008  -0.00027  -0.00019  -0.00039
   D115       3.13494  -0.00001  -0.00036  -0.00040  -0.00076   3.13417
   D116      -3.13445   0.00000  -0.00002  -0.00021  -0.00023  -3.13468
   D117       0.00068  -0.00001  -0.00046  -0.00034  -0.00080  -0.00012
   D118      -1.47596  -0.00001   0.00024   0.00042   0.00066  -1.47529
   D119       1.13007   0.00000   0.00020   0.00036   0.00056   1.13063
   D120       2.94077   0.00000   0.00023   0.00042   0.00065   2.94142
   D121       1.67300   0.00000   0.00074   0.00057   0.00131   1.67431
   D122      -2.00416   0.00001   0.00070   0.00051   0.00121  -2.00295
   D123      -0.19345   0.00001   0.00073   0.00057   0.00130  -0.19216
   D124      -0.41387   0.00002   0.00123   0.00073   0.00196  -0.41191
   D125      -2.95613   0.00003   0.00115   0.00083   0.00198  -2.95415
   D126       1.48614   0.00002   0.00113   0.00074   0.00187   1.48801
   D127       2.87521   0.00000   0.00056  -0.00041   0.00016   2.87536
   D128       0.33295   0.00000   0.00048  -0.00031   0.00018   0.33312
   D129      -1.50797  -0.00001   0.00046  -0.00040   0.00007  -1.50790
         Item               Value     Threshold  Converged?
 Maximum Force            0.000038     0.000450     YES
 RMS     Force            0.000009     0.000300     YES
 Maximum Displacement     0.003739     0.001800     NO 
 RMS     Displacement     0.000664     0.001200     YES
 Predicted change in Energy=-1.386984D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756964   -2.925901    3.048503
      2          6           0       -1.847348   -3.940854    2.321028
      3          6           0       -0.943504   -3.284711    1.312376
      4          6           0       -0.919024   -1.994454    0.811578
      5          7           0        0.128837   -3.932788    0.678704
      6          6           0        0.768474   -3.057661   -0.152262
      7          7           0        0.152137   -1.863444   -0.096012
      8          6           0       -1.587995    3.968625    2.839382
      9          6           0       -0.670592    4.670087    1.813337
     10          6           0       -0.053881    3.702473    0.839752
     11          6           0       -0.283460    2.353766    0.628778
     12          7           0        0.951104    4.040846   -0.080844
     13          6           0        1.308071    2.934504   -0.798936
     14          7           0        0.570394    1.886288   -0.390760
     15          6           0        5.760490    0.222896    2.232582
     16          6           0        6.000005   -0.178115    0.761507
     17          6           0        4.726050   -0.261994   -0.035744
     18          6           0        3.401767   -0.051539    0.316093
     19          7           0        4.686011   -0.602329   -1.397750
     20          6           0        3.391122   -0.595153   -1.834499
     21          7           0        2.584953   -0.261412   -0.807367
     22          1           0       -3.384525   -3.447213    3.777954
     23          1           0       -3.428442   -2.412378    2.348959
     24          1           0       -2.167199   -2.176971    3.590872
     25          1           0       -2.468539   -4.698198    1.821498
     26          1           0       -1.235610   -4.478110    3.059688
     27          1           0       -1.578309   -1.177129    1.051314
     28          1           0        0.387352   -4.904506    0.817226
     29          1           0        1.634153   -3.301814   -0.745471
     30          1           0       -2.432917    3.469261    2.348882
     31          1           0       -2.003510    4.707817    3.531154
     32          1           0       -1.034420    3.231168    3.433223
     33          1           0       -1.247012    5.428040    1.263563
     34          1           0        0.126528    5.210002    2.344100
     35          1           0       -0.980503    1.712207    1.141771
     36          1           0        1.348911    4.967458   -0.196567
     37          1           0        2.067023    2.921982   -1.564082
     38          1           0        5.292865    1.212271    2.308868
     39          1           0        5.127395   -0.507826    2.750742
     40          1           0        6.715585    0.267681    2.764922
     41          1           0        6.514879   -1.149176    0.726754
     42          1           0        6.676967    0.548761    0.289603
     43          1           0        3.000773    0.228877    1.275444
     44          1           0        5.496162   -0.815774   -1.970841
     45          1           0        3.087936   -0.817299   -2.845605
     46          8           0       -1.235134    0.085231   -1.595072
     47          1           0       -1.782870   -0.686821   -1.836499
     48          1           0       -1.616329    0.931092   -1.900323
     49         29           0        0.614105   -0.059809   -0.766185
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544911   0.000000
     3  C    2.536045   1.504938   0.000000
     4  C    3.041292   2.632242   1.384254   0.000000
     5  N    3.867508   2.569553   1.404086   2.207443   0.000000
     6  C    4.763504   3.706712   2.264416   2.215185   1.365827
     7  N    4.413577   3.762400   2.281224   1.410059   2.209730
     8  C    6.996050   7.930688   7.440295   6.333863   8.369490
     9  C    7.973557   8.705791   7.975227   6.743986   8.714122
    10  C    7.491367   7.989440   7.059429   5.762312   7.639144
    11  C    6.312541   6.703111   5.717988   4.398224   6.300257
    12  N    8.489885   8.792489   7.693789   6.381116   8.051824
    13  C    8.103805   8.182994   6.943044   5.643433   7.122760
    14  N    6.786531   6.866939   5.650821   4.327140   5.932989
    15  C    9.117438   8.673168   7.621917   7.179958   7.169362
    16  C    9.458604   8.841451   7.626710   7.153639   6.969579
    17  C    8.520827   7.892905   6.564913   5.965420   5.926173
    18  C    7.325161   6.833721   5.507028   4.763366   5.089955
    19  N    8.975858   8.225560   6.799366   6.183490   6.014270
    20  C    8.189937   7.476877   5.993790   5.247582   5.300801
    21  N    7.106568   6.555184   5.107215   4.231107   4.660462
    22  H    1.094393   2.174679   3.473337   4.121722   4.710080
    23  H    1.097247   2.199290   2.830263   2.972437   4.213744
    24  H    1.096760   2.196836   2.813550   3.052168   4.103096
    25  H    2.174803   1.099535   2.140767   3.275846   2.939080
    26  H    2.173475   1.099312   2.136031   3.364933   2.797888
    27  H    2.904513   3.053314   2.216536   1.077103   3.262950
    28  H    4.333612   2.860757   2.154086   3.189836   1.015015
    29  H    5.815278   4.683229   3.298384   3.263786   2.166189
    30  H    6.441473   7.433268   6.993485   5.874296   8.008895
    31  H    7.685981   8.734318   8.362242   7.313867   9.345770
    32  H    6.405051   7.303132   6.852951   5.847518   7.762912
    33  H    8.674924   9.447476   8.718172   7.443473   9.479458
    34  H    8.660464   9.361350   8.623779   7.439488   9.293231
    35  H    5.320103   5.839449   4.999966   3.721847   5.771571
    36  H    9.470682   9.793486   8.696572   7.391083   9.026020
    37  H    8.873811   8.804254   7.473975   6.223470   7.468234
    38  H    9.081370   8.805538   7.752944   7.149302   7.469688
    39  H    8.252203   7.785716   6.829040   6.521472   6.403849
    40  H   10.000429   9.551578   8.566856   8.198784   8.085882
    41  H    9.721848   8.958907   7.780162   7.482285   6.966514
    42  H   10.425155   9.846181   8.591458   8.027420   7.944412
    43  H    6.800581   6.479520   5.282422   4.530251   5.091519
    44  H    9.887393   9.061645   7.638354   7.091244   6.748632
    45  H    8.564436   7.797930   6.295191   5.551252   5.557273
    46  O    5.739832   5.649779   4.460359   3.196401   4.814036
    47  H    5.461281   5.279955   4.167611   3.077084   4.529588
    48  H    6.377173   6.450506   5.342951   4.049625   5.775319
    49  Cu   5.842126   5.536438   4.140839   2.929619   4.162109
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.345061   0.000000
     8  C    7.991969   6.757043   0.000000
     9  C    8.102628   6.856349   1.544813   0.000000
    10  C    6.881844   5.647790   2.534336   1.504817   0.000000
    11  C    5.567776   4.301154   3.032548   2.630283   1.384278
    12  N    7.101216   5.958123   3.870395   2.571723   1.404275
    13  C    6.051066   4.985037   4.763818   3.708277   2.264948
    14  N    4.953660   3.784482   4.407787   3.761333   2.280879
    15  C    6.431933   6.420965   8.270364   7.830204   6.917684
    16  C    6.041166   6.145993   8.893298   8.313138   7.191288
    17  C    4.846828   4.846541   8.125986   7.541105   6.271462
    18  C    4.023725   3.743384   6.886685   6.412457   5.129165
    19  N    4.788214   4.882719   8.843645   8.173288   6.782648
    20  C    3.971417   3.888692   8.213698   7.584654   6.122847
    21  N    3.398201   2.998521   6.971763   6.464236   5.038733
    22  H    5.731121   5.479408   7.687853   8.781555   8.416901
    23  H    4.928143   4.370327   6.659201   7.619313   7.145401
    24  H    4.837855   4.367004   6.218405   7.230606   6.826612
    25  H    4.131021   4.310523   8.770705   9.539257   8.795775
    26  H    4.043593   4.326749   8.456952   9.249980   8.558419
    27  H    3.239195   2.186739   5.447574   5.966118   5.116557
    28  H    2.120376   3.183926   9.312548   9.684230   8.618311
    29  H    1.077454   2.164966   8.723112   8.683925   7.377156
    30  H    7.687999   6.410753   1.097200   2.198767   2.826954
    31  H    9.030731   7.809265   1.094352   2.174624   3.472091
    32  H    7.460261   6.310189   1.096783   2.197018   2.812414
    33  H    8.835942   7.547967   2.174711   1.099547   2.140271
    34  H    8.660148   7.482542   2.173916   1.099372   2.137347
    35  H    5.242622   3.949716   2.888313   3.048950   2.216078
    36  H    8.046204   6.935676   4.340516   2.864706   2.154524
    37  H    6.279777   5.359321   5.817655   4.685868   3.299366
    38  H    6.690262   6.455274   7.431363   6.911213   6.078413
    39  H    5.824885   5.890238   8.071116   7.829825   6.944359
    40  H    7.411882   7.470307   9.091313   8.651145   7.831332
    41  H    6.118509   6.455355   9.813849   9.309966   8.166999
    42  H    6.936269   6.967126   9.300884   8.561175   7.453381
    43  H    4.221710   3.791230   6.122778   5.787279   4.646140
    44  H    5.539343   5.759445   9.808873   9.079842   7.688756
    45  H    4.201574   4.156152   8.780004   8.120571   6.624289
    46  O    3.996738   2.822948   5.905052   5.740806   4.517540
    47  H    3.868707   2.856220   6.601138   6.576847   5.423802
    48  H    4.965194   3.767286   5.629584   5.354042   4.198786
    49  Cu   3.063959   1.978799   5.837605   5.538618   4.144877
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207703   0.000000
    13  C    2.215535   1.366409   0.000000
    14  N    1.409632   2.209776   1.345189   0.000000
    15  C    6.606220   6.561927   6.030502   6.048628   0.000000
    16  C    6.775690   6.633294   5.842740   5.922006   1.543450
    17  C    5.690254   5.724220   4.741586   4.691549   2.539781
    18  C    4.411822   4.786537   3.813569   3.503069   3.051527
    19  N    6.127068   6.102692   4.927296   4.913812   3.874895
    20  C    5.316617   5.524626   4.227289   4.024728   4.777474
    21  N    4.138776   4.659048   3.441566   2.973992   4.422655
    22  H    7.292823   9.474124   9.148480   7.840012   9.974426
    23  H    5.963728   8.168749   7.805955   6.478833   9.560057
    24  H    5.731496   7.865530   7.581233   6.313310   8.393603
    25  H    7.478458   9.575163   8.909971   7.581863   9.597034
    26  H    7.313716   9.339019   8.735338   7.461421   8.469296
    27  H    3.784494   5.908213   5.353517   4.010116   7.563957
    28  H    7.291640   9.007978   8.056661   6.899827   7.560694
    29  H    6.127919   7.404252   6.245066   5.307900   6.190237
    30  H    2.970395   4.204982   4.918304   4.362490   8.813872
    31  H    4.113868   4.713928   5.732441   5.474251   9.059829
    32  H    3.032933   4.116618   4.846281   4.359699   7.527419
    33  H    3.283679   2.926338   4.123115   4.310889   8.782802
    34  H    3.356859   2.815529   4.056181   4.327072   7.524971
    35  H    1.077324   3.263196   3.240050   2.187289   6.989199
    36  H    3.190175   1.015013   2.120711   3.183930   6.919080
    37  H    3.264395   2.167286   1.077782   2.165466   5.944866
    38  H    5.934738   5.706352   5.338830   5.481243   1.096976
    39  H    6.478332   6.793357   6.247966   6.030512   1.096929
    40  H    7.609304   7.454154   7.003873   7.095182   1.094348
    41  H    7.648374   7.651415   6.790804   6.767554   2.172372
    42  H    7.198655   6.716949   5.975092   6.288252   2.172852
    43  H    3.964785   4.535612   3.806404   3.380827   2.920991
    44  H    7.085763   6.914941   5.742652   5.836179   4.337911
    45  H    5.787340   5.984274   4.629557   4.435500   5.832027
    46  O    3.316239   4.766489   3.901293   2.820302   7.975503
    47  H    4.191777   5.736530   4.872828   3.774771   8.619007
    48  H    3.193258   4.424114   3.711985   2.823639   8.485276
    49  Cu   2.928633   4.171167   3.073853   1.982460   5.963037
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505193   0.000000
    18  C    2.639176   1.386292   0.000000
    19  N    2.562992   1.404453   2.211314   0.000000
    20  C    3.703976   2.264630   2.218260   1.366579   0.000000
    21  N    3.759106   2.275895   1.404775   2.208896   1.347699
    22  H   10.385343   9.511642   8.340794  10.000741   9.248960
    23  H    9.818734   8.763943   7.507187   9.119125   8.204272
    24  H    8.871525   8.020995   6.801104   8.621620   7.926647
    25  H    9.657689   8.653979   7.636633   8.850270   8.033487
    26  H    8.725005   7.930872   6.973314   8.363972   7.774128
    27  H    7.649370   6.462516   5.158359   6.750557   5.775973
    28  H    7.337830   6.411301   5.734903   6.472504   5.884284
    29  H    5.575764   4.393637   3.849112   4.126321   3.405721
    30  H    9.324016   8.417809   7.111385   9.016331   8.242546
    31  H    9.777501   9.094436   7.887022   9.861107   9.274361
    32  H    8.261017   7.577528   6.338172   8.411737   7.872423
    33  H    9.176071   8.351177   7.248079   8.868411   8.209089
    34  H    8.126138   7.534056   6.521029   8.280912   7.862448
    35  H    7.241920   6.152134   4.795501   6.626886   5.770025
    36  H    7.001963   6.227206   5.446776   6.603150   6.147852
    37  H    5.521531   4.420853   3.762769   4.394034   3.767838
    38  H    2.197168   2.827003   3.024007   4.171338   4.904172
    39  H    2.197093   2.825955   3.018858   4.172977   4.903745
    40  H    2.173583   3.475995   4.132802   4.712104   5.740315
    41  H    1.099665   2.137383   3.326396   2.856102   4.077355
    42  H    1.099691   2.137581   3.329864   2.852381   4.076412
    43  H    3.070043   2.221879   1.076932   3.267551   3.240855
    44  H    2.850647   2.155074   3.193840   1.015055   2.120957
    45  H    4.679739   3.299561   3.268213   2.167104   1.078706
    46  O    7.613806   6.171530   5.017182   5.964196   4.682146
    47  H    8.220800   6.766774   5.649575   6.484293   5.174804
    48  H    8.143968   6.717580   5.573092   6.505647   5.235295
    49  Cu   5.599621   4.181210   2.990394   4.156154   3.023195
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.173687   0.000000
    23  H    7.123901   1.764891   0.000000
    24  H    6.752542   1.769292   1.785636   0.000000
    25  H    7.220372   2.496341   2.534680   3.094846   0.000000
    26  H    6.879779   2.489275   3.095302   2.538750   1.761155
    27  H    4.650375   3.981238   2.575405   2.792101   3.712629
    28  H    5.387678   5.011653   4.808034   4.653846   3.034343
    29  H    3.186204   6.757932   5.999705   5.875322   5.036992
    30  H    7.004202   7.126389   5.965295   5.787321   8.184546
    31  H    8.035546   8.274819   7.356982   6.886993   9.571431
    32  H    6.578798   7.088202   6.225478   5.527749   8.217615
    33  H    7.165374   9.468962   8.210290   8.006204  10.214896
    34  H    6.775837   9.451497   8.410618   7.834730  10.255725
    35  H    4.517387   6.272830   4.945898   4.746794   6.615857
    36  H    5.407583  10.440734   9.152310   8.817630  10.586331
    37  H    3.312834   9.940994   8.600431   8.396517   9.492134
    38  H    4.383543   9.958218   9.444622   8.293555   9.767833
    39  H    4.380054   9.063550   8.774456   7.530137   8.724730
    40  H    5.486648  10.809204  10.500334   9.249993  10.483231
    41  H    4.311145  10.610796  10.153662   9.199891   9.720895
    42  H    4.313271  11.374094  10.729799   9.825847  10.654462
    43  H    2.179768   7.781274   7.033027   6.152824   7.381572
    44  H    3.183728  10.901363  10.042827   9.566222   9.638024
    45  H    2.171731   9.627083   8.484748   8.419821   8.229072
    46  O    3.915828   6.779930   5.157909   5.734136   6.006282
    47  H    4.507545   6.458108   4.817003   5.641331   5.471949
    48  H    4.501932   7.385046   5.702539   6.333778   6.801994
    49  Cu   1.981560   6.936335   5.619687   5.585872   6.141127
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.879108   0.000000
    28  H    2.800796   4.220422   0.000000
    29  H    4.909017   4.250016   2.562256   0.000000
    30  H    8.068426   4.899284   8.967712   8.483132   0.000000
    31  H    9.230016   6.400234  10.270267   9.781427   1.765270
    32  H    7.720944   5.040079   8.663375   8.201379   1.785575
    33  H   10.067671   6.616878  10.470524   9.409978   2.533989
    34  H    9.809536   6.735964  10.232431   9.179836   3.095312
    35  H    6.485639   2.951918   6.764410   5.961419   2.579508
    36  H   10.319966   6.919666   9.970358   8.292377   4.798555
    37  H    9.329951   6.077125   8.351397   6.292308   5.988343
    38  H    8.692822   7.382663   7.981480   6.564459   8.048808
    39  H    7.506426   6.949999   6.748132   5.677378   8.552018
    40  H    9.264498   8.591427   8.401879   7.133380   9.701458
    41  H    8.751826   8.099742   7.187299   5.533786  10.199231
    42  H    9.775054   8.468087   8.341209   6.428708   9.785700
    43  H    6.579224   4.795319   5.778542   4.291564   6.416958
    44  H    9.167098   7.701438   7.112734   4.753635   9.994590
    45  H    8.183341   6.090098   6.116759   3.563266   8.708450
    46  O    6.518502   2.952064   5.774869   4.519591   5.333021
    47  H    6.216592   2.936276   5.435162   4.438984   5.934054
    48  H    7.348886   3.627424   6.741959   5.460477   5.016459
    49  Cu   6.130263   3.059148   5.101930   3.398753   5.607345
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768960   0.000000
    33  H    2.496593   3.094974   0.000000
    34  H    2.489648   2.539640   1.761168   0.000000
    35  H    3.966028   2.749710   3.727369   3.860788   0.000000
    36  H    5.020164   4.676574   3.013791   2.829848   4.220661
    37  H    6.761647   5.889618   5.025807   4.926910   4.251188
    38  H    8.182292   6.736071   7.850819   6.532544   6.400562
    39  H    8.869147   7.239738   8.836247   7.607074   6.695054
    40  H    9.814507   8.324149   9.606578   8.247381   7.996940
    41  H   10.711301   9.138069  10.187978   9.157837   8.033710
    42  H   10.156578   8.748894   9.356571   8.297974   7.792088
    43  H    7.084630   5.472892   6.713801   5.849352   4.250729
    44  H   10.817906   9.393090   9.742535   9.152139   7.617495
    45  H    9.854582   8.532736   8.641834   8.487127   6.232957
    46  O    6.945279   5.934724   6.059501   6.605640   3.194088
    47  H    7.613311   6.609144   6.876704   7.476345   3.907585
    48  H    6.626803   5.837438   5.510818   6.273894   3.204489
    49  Cu   6.931760   5.584191   6.140043   6.138608   3.053377
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563153   0.000000
    38  H    5.994448   5.322491   0.000000
    39  H    7.276146   6.304535   1.783639   0.000000
    40  H    7.723957   6.884383   1.767589   1.767473   0.000000
    41  H    8.059340   6.450247   3.094000   2.536330   2.490360
    42  H    6.938978   5.506352   2.536418   3.094310   2.491526
    43  H    5.229686   4.023383   2.699762   2.691051   4.002484
    44  H    7.334406   5.088739   4.740275   4.745963   5.008824
    45  H    6.595833   4.082497   5.962337   5.964417   6.768681
    46  O    5.698179   4.353430   7.689326   7.727845   9.069552
    47  H    6.668455   5.283876   8.417639   8.296179   9.711225
    48  H    5.290338   4.200450   8.095265   8.317494   9.572117
    49  Cu   5.112516   3.411552   5.741509   5.739275   7.057197
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760786   0.000000
    43  H    3.814319   3.819504   0.000000
    44  H    2.902751   2.892380   4.225710   0.000000
    45  H    4.961435   4.957499   4.252661   2.562181   0.000000
    46  O    8.183968   8.146668   5.118926   6.801717   4.589916
    47  H    8.696935   8.809984   5.779786   7.281413   4.975948
    48  H    8.794634   8.586077   5.647675   7.324209   5.106910
    49  Cu   6.183423   6.184120   3.154009   5.084994   3.319280
                   46         47         48         49
    46  O    0.000000
    47  H    0.976917   0.000000
    48  H    0.976713   1.627714   0.000000
    49  Cu   2.031693   2.698927   2.691281   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.087644    1.153405    1.711409
      2          6           0       -5.116618   -0.314481    1.230554
      3          6           0       -3.872324   -0.698149    0.475987
      4          6           0       -2.822878    0.066866   -0.003154
      5          7           0       -3.540164   -2.016778    0.126208
      6          6           0       -2.337654   -2.031502   -0.521278
      7          7           0       -1.872263   -0.773276   -0.618588
      8          6           0        0.789147    4.948214    1.797829
      9          6           0        2.078597    4.582393    1.029754
     10          6           0        1.933435    3.310857    0.238173
     11          6           0        0.825285    2.523466   -0.023061
     12          7           0        2.995456    2.655923   -0.406158
     13          6           0        2.535135    1.522138   -1.014197
     14          7           0        1.211502    1.412942   -0.800643
     15          6           0        2.953447   -2.939627    3.021224
     16          6           0        3.061017   -3.648811    1.654576
     17          6           0        2.296754   -2.941389    0.567810
     18          6           0        1.524259   -1.790368    0.582281
     19          7           0        2.247402   -3.390283   -0.762058
     20          6           0        1.476235   -2.540891   -1.504604
     21          7           0        1.021584   -1.553530   -0.707921
     22          1           0       -6.004837    1.380583    2.263535
     23          1           0       -5.033279    1.853111    0.867960
     24          1           0       -4.240065    1.337992    2.382543
     25          1           0       -5.998156   -0.474573    0.593186
     26          1           0       -5.234170   -0.980536    2.097178
     27          1           0       -2.693731    1.133913    0.066721
     28          1           0       -4.109009   -2.833797    0.324075
     29          1           0       -1.850479   -2.921955   -0.882750
     30          1           0       -0.050756    5.123988    1.114078
     31          1           0        0.945198    5.870479    2.365880
     32          1           0        0.510256    4.161869    2.509739
     33          1           0        2.350231    5.406904    0.354921
     34          1           0        2.910271    4.475472    1.740744
     35          1           0       -0.189854    2.679551    0.302143
     36          1           0        3.957803    2.978327   -0.420106
     37          1           0        3.151517    0.833415   -1.568585
     38          1           0        3.362255   -1.922508    2.979974
     39          1           0        1.913759   -2.888575    3.367193
     40          1           0        3.524014   -3.494098    3.772632
     41          1           0        2.689748   -4.679706    1.747730
     42          1           0        4.118926   -3.725368    1.364252
     43          1           0        1.307447   -1.140449    1.413172
     44          1           0        2.717398   -4.216687   -1.117721
     45          1           0        1.282677   -2.658398   -2.559276
     46          8           0       -1.097494    1.263435   -2.413184
     47          1           0       -1.984775    1.087810   -2.782309
     48          1           0       -0.673923    2.052536   -2.802898
     49         29           0       -0.129665   -0.003603   -1.153939
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1928366      0.1767366      0.1186447
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2226.3197371786 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13240 LenP2D=   52003.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.49D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000003    0.000025   -0.000160 Ang=  -0.02 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.59085176     A.U. after   10 cycles
            NFock= 10  Conv=0.88D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13240 LenP2D=   52003.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000007916   -0.000006815    0.000001585
      3        6          -0.000007891    0.000044655    0.000022211
      4        6          -0.000011314   -0.000028821   -0.000008205
      5        7           0.000012331   -0.000033838   -0.000020533
      6        6           0.000013813    0.000009297    0.000025550
      7        7          -0.000028909    0.000001755   -0.000022437
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000002390    0.000000832   -0.000005037
     10        6          -0.000016024   -0.000004712    0.000010133
     11        6           0.000006204    0.000003820   -0.000008178
     12        7           0.000031495    0.000015132   -0.000012757
     13        6           0.000003922    0.000008156    0.000017532
     14        7          -0.000028240   -0.000008505   -0.000004949
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000006154    0.000000861    0.000007157
     17        6           0.000006231   -0.000007306   -0.000016114
     18        6           0.000001831    0.000020490   -0.000011036
     19        7           0.000011336   -0.000005797    0.000012591
     20        6           0.000009399    0.000041413   -0.000001042
     21        7          -0.000021794   -0.000054004   -0.000007984
     22        1          -0.000003133    0.000002304   -0.000000936
     23        1          -0.000001312   -0.000002007    0.000001638
     24        1           0.000003938    0.000000199   -0.000001959
     25        1           0.000001892    0.000002457   -0.000006224
     26        1          -0.000000106   -0.000000976    0.000004079
     27        1           0.000004238    0.000009617    0.000004152
     28        1          -0.000003979    0.000002738    0.000000041
     29        1          -0.000003071   -0.000001464   -0.000003405
     30        1          -0.000002755    0.000003662   -0.000002329
     31        1          -0.000002636    0.000001715    0.000000637
     32        1           0.000002751    0.000001776   -0.000001392
     33        1           0.000001113   -0.000006484   -0.000000577
     34        1           0.000002701   -0.000002769    0.000006242
     35        1           0.000001463   -0.000004566   -0.000009237
     36        1          -0.000009458    0.000001789   -0.000001933
     37        1          -0.000007072   -0.000003423   -0.000004414
     38        1          -0.000001269   -0.000001543    0.000001448
     39        1          -0.000001673   -0.000000645    0.000001597
     40        1           0.000000431   -0.000000451    0.000000438
     41        1           0.000002710   -0.000000841    0.000000238
     42        1           0.000002395    0.000001098   -0.000000083
     43        1          -0.000000807   -0.000001054    0.000001146
     44        1          -0.000002548   -0.000002384   -0.000000009
     45        1          -0.000001546   -0.000004831    0.000002176
     46        8           0.000001227   -0.000045799   -0.000070333
     47        1           0.000019057    0.000022558    0.000040152
     48        1           0.000007685    0.000013056    0.000012134
     49       29          -0.000000863    0.000025256    0.000051386
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000070333 RMS     0.000014620

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000038435 RMS     0.000006285
 Search for a local minimum.
 Step number  32 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   22   23   24   25   26
                                                     27   28   29   30   31
                                                     32
 DE= -2.25D-07 DEPred=-1.39D-07 R= 1.62D+00
 Trust test= 1.62D+00 RLast= 6.30D-03 DXMaxT set to 2.41D+00
 ITU=  0  0  0  1  1  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00099   0.00133   0.00201   0.00233   0.00244
     Eigenvalues ---    0.00250   0.00318   0.00702   0.00787   0.01320
     Eigenvalues ---    0.01327   0.01439   0.01561   0.01610   0.01752
     Eigenvalues ---    0.01856   0.01859   0.01875   0.01938   0.02008
     Eigenvalues ---    0.02068   0.02177   0.02253   0.02277   0.02392
     Eigenvalues ---    0.02899   0.03521   0.03630   0.03816   0.04060
     Eigenvalues ---    0.04255   0.04359   0.04590   0.04833   0.05120
     Eigenvalues ---    0.05271   0.05310   0.05316   0.05364   0.05375
     Eigenvalues ---    0.05415   0.05571   0.05612   0.05630   0.05790
     Eigenvalues ---    0.07507   0.08788   0.09392   0.09431   0.09465
     Eigenvalues ---    0.10249   0.10972   0.12653   0.12945   0.13070
     Eigenvalues ---    0.13537   0.13696   0.13963   0.15340   0.15411
     Eigenvalues ---    0.15868   0.15982   0.15995   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16002   0.16004   0.16007   0.16014
     Eigenvalues ---    0.16021   0.16031   0.16050   0.16109   0.16119
     Eigenvalues ---    0.16161   0.16339   0.16453   0.21897   0.22174
     Eigenvalues ---    0.22614   0.22813   0.22944   0.23385   0.23516
     Eigenvalues ---    0.23714   0.23751   0.24534   0.24752   0.25163
     Eigenvalues ---    0.27258   0.27287   0.28098   0.30488   0.31899
     Eigenvalues ---    0.32084   0.32434   0.33693   0.33714   0.33765
     Eigenvalues ---    0.33874   0.33902   0.33973   0.34027   0.34031
     Eigenvalues ---    0.34080   0.34105   0.34170   0.34244   0.34281
     Eigenvalues ---    0.34369   0.34489   0.36145   0.36221   0.36337
     Eigenvalues ---    0.36348   0.36372   0.36433   0.39390   0.39787
     Eigenvalues ---    0.40411   0.42644   0.42794   0.43034   0.45166
     Eigenvalues ---    0.45421   0.45540   0.45575   0.45639   0.47066
     Eigenvalues ---    0.47662   0.49323   0.49808   0.49920   0.53543
     Eigenvalues ---    0.54560   0.54704   0.613831000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    32   31   30   29   28
 RFO step:  Lambda=-2.94414559D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.12496    0.14020   -0.31805   -0.02147    0.07436
 Iteration  1 RMS(Cart)=  0.00039780 RMS(Int)=  0.00000015
 Iteration  2 RMS(Cart)=  0.00000018 RMS(Int)=  0.00000010
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20991   0.00000   0.00000   0.00000   0.00000  -5.20991
    Y1       -5.52915   0.00000   0.00000   0.00000   0.00000  -5.52915
    Z1        5.76084   0.00000   0.00000   0.00000   0.00000   5.76084
    X8       -3.00087   0.00000   0.00000   0.00000   0.00000  -3.00087
    Y8        7.49961   0.00000   0.00000   0.00000   0.00000   7.49961
    Z8        5.36566  -0.00001   0.00000   0.00000   0.00000   5.36566
   X15       10.88575   0.00000   0.00000   0.00000   0.00000  10.88575
   Y15        0.42121   0.00000   0.00000   0.00000   0.00000   0.42121
   Z15        4.21897   0.00001   0.00000   0.00000   0.00000   4.21897
    R1        2.91946   0.00000  -0.00002   0.00000  -0.00002   2.91944
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    R3        2.07350   0.00000   0.00001   0.00000   0.00001   2.07350
    R4        2.07258   0.00000  -0.00001   0.00001   0.00000   2.07257
    R5        2.84392  -0.00001   0.00002  -0.00001   0.00001   2.84393
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    R7        2.07740   0.00000   0.00000   0.00000   0.00000   2.07740
    R8        2.61586  -0.00001   0.00000  -0.00002  -0.00002   2.61584
    R9        2.65334   0.00002  -0.00002   0.00003   0.00001   2.65335
   R10        2.66463   0.00000   0.00003   0.00001   0.00004   2.66467
   R11        2.03543   0.00001   0.00000   0.00001   0.00001   2.03544
   R12        2.58104   0.00000   0.00002  -0.00001   0.00001   2.58105
   R13        1.91810   0.00000   0.00000  -0.00001   0.00000   1.91810
   R14        2.54180   0.00001  -0.00003   0.00000  -0.00003   2.54177
   R15        2.03609   0.00000   0.00000   0.00000   0.00000   2.03609
   R16        3.73939   0.00000  -0.00003   0.00003   0.00000   3.73939
   R17        2.91927   0.00000   0.00001   0.00000   0.00001   2.91928
   R18        2.07341   0.00000   0.00000   0.00000   0.00000   2.07341
   R19        2.06803   0.00000   0.00000   0.00000   0.00000   2.06803
   R20        2.07262   0.00000   0.00001   0.00000   0.00000   2.07263
   R21        2.84369   0.00000  -0.00001   0.00000  -0.00001   2.84368
   R22        2.07784   0.00000  -0.00001  -0.00001  -0.00001   2.07783
   R23        2.07751   0.00000   0.00000   0.00000   0.00001   2.07752
   R24        2.61591   0.00000  -0.00002   0.00000  -0.00002   2.61588
   R25        2.65370   0.00002   0.00002   0.00004   0.00005   2.65375
   R26        2.66382  -0.00002   0.00002  -0.00001   0.00000   2.66382
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   R28        2.58214   0.00000  -0.00001  -0.00001  -0.00002   2.58212
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   R30        2.54204   0.00001   0.00000   0.00001   0.00001   2.54205
   R31        2.03671   0.00000   0.00000   0.00000   0.00000   2.03671
   R32        3.74631   0.00000  -0.00002   0.00004   0.00002   3.74632
   R33        2.91670  -0.00001   0.00000  -0.00001  -0.00001   2.91669
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   R38        2.07807   0.00000   0.00000   0.00001   0.00001   2.07807
   R39        2.07811   0.00000   0.00000   0.00000   0.00001   2.07812
   R40        2.61971   0.00001   0.00001   0.00001   0.00002   2.61973
   R41        2.65403  -0.00001  -0.00004  -0.00002  -0.00006   2.65398
   R42        2.65464   0.00000  -0.00004   0.00000  -0.00003   2.65461
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   R44        2.58246   0.00001   0.00003   0.00000   0.00004   2.58250
   R45        1.91818   0.00000   0.00000   0.00000   0.00000   1.91818
   R46        2.54678   0.00000   0.00000   0.00000   0.00000   2.54679
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   R48        3.74461   0.00000  -0.00005  -0.00001  -0.00006   3.74455
   R49        1.84610  -0.00004   0.00001  -0.00004  -0.00003   1.84607
   R50        1.84572   0.00000   0.00000   0.00000   0.00000   1.84572
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    A1        1.91617   0.00001   0.00001   0.00002   0.00003   1.91620
    A2        1.94719   0.00000   0.00004  -0.00001   0.00003   1.94723
    A3        1.94429  -0.00001  -0.00002  -0.00001  -0.00003   1.94426
    A4        1.87230   0.00000  -0.00003  -0.00001  -0.00004   1.87227
    A5        1.87970   0.00000   0.00002   0.00001   0.00003   1.87973
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   A10        1.91253   0.00000   0.00003  -0.00005  -0.00003   1.91250
   A11        1.90627   0.00000  -0.00004   0.00003  -0.00001   1.90625
   A12        1.85774   0.00000  -0.00002   0.00002   0.00000   1.85774
   A13        2.29093   0.00001   0.00004   0.00005   0.00009   2.29102
   A14        2.16509  -0.00002  -0.00004  -0.00005  -0.00009   2.16500
   A15        1.82703   0.00001   0.00000   0.00001   0.00001   1.82704
   A16        1.91017   0.00000  -0.00001   0.00000  -0.00001   1.91016
   A17        2.23438   0.00001   0.00005   0.00001   0.00006   2.23444
   A18        2.13855  -0.00001  -0.00004  -0.00001  -0.00005   2.13850
   A19        1.91399  -0.00001   0.00001  -0.00001   0.00000   1.91399
   A20        2.18316   0.00000   0.00000  -0.00001  -0.00001   2.18315
   A21        2.18604   0.00001  -0.00001   0.00002   0.00001   2.18604
   A22        1.90587   0.00000  -0.00001   0.00000   0.00000   1.90587
   A23        2.17249   0.00000   0.00000   0.00000   0.00000   2.17249
   A24        2.20480   0.00000   0.00001   0.00000   0.00000   2.20480
   A25        1.86765   0.00000   0.00000   0.00000   0.00001   1.86766
   A26        2.07148   0.00001  -0.00014   0.00007  -0.00007   2.07141
   A27        2.32969  -0.00001   0.00016  -0.00005   0.00011   2.32980
   A28        1.94663   0.00000   0.00002  -0.00002   0.00000   1.94664
   A29        1.91625   0.00000   0.00000   0.00000   0.00000   1.91625
   A30        1.94464   0.00000  -0.00001  -0.00001  -0.00002   1.94462
   A31        1.87300   0.00000   0.00002  -0.00001   0.00001   1.87301
   A32        1.90150   0.00000  -0.00003   0.00002  -0.00001   1.90149
   A33        1.87921   0.00000   0.00000   0.00001   0.00002   1.87923
   A34        1.96180   0.00001   0.00000   0.00002   0.00002   1.96182
   A35        1.91111   0.00000   0.00000  -0.00001  -0.00001   1.91110
   A36        1.91020  -0.00001   0.00001  -0.00003  -0.00002   1.91019
   A37        1.91198   0.00000   0.00002   0.00000   0.00002   1.91200
   A38        1.90815   0.00000  -0.00003  -0.00001  -0.00004   1.90811
   A39        1.85768   0.00000   0.00001   0.00003   0.00003   1.85771
   A40        2.28779   0.00000   0.00009   0.00002   0.00011   2.28790
   A41        2.16819   0.00000  -0.00009  -0.00002  -0.00011   2.16808
   A42        1.82714   0.00000   0.00000   0.00000   0.00000   1.82714
   A43        1.91015   0.00001   0.00001   0.00000   0.00001   1.91016
   A44        2.23311   0.00001   0.00002   0.00002   0.00005   2.23316
   A45        2.13984  -0.00001  -0.00003  -0.00003  -0.00005   2.13978
   A46        1.91387  -0.00001  -0.00001  -0.00001  -0.00002   1.91385
   A47        2.18365   0.00000  -0.00002  -0.00002  -0.00004   2.18361
   A48        2.18566   0.00001   0.00003   0.00002   0.00005   2.18572
   A49        1.90519   0.00001   0.00002   0.00000   0.00002   1.90521
   A50        2.17300   0.00000   0.00000   0.00002   0.00002   2.17302
   A51        2.20498  -0.00001  -0.00002  -0.00002  -0.00003   2.20495
   A52        1.86838   0.00000  -0.00001   0.00001  -0.00001   1.86838
   A53        2.06675  -0.00001  -0.00006   0.00001  -0.00005   2.06670
   A54        2.33975   0.00001   0.00006  -0.00002   0.00003   2.33979
   A55        1.94632   0.00000   0.00000   0.00001   0.00001   1.94633
   A56        1.94627   0.00000   0.00000   0.00000   0.00000   1.94627
   A57        1.91647   0.00000  -0.00002   0.00001  -0.00001   1.91646
   A58        1.89856   0.00000   0.00000  -0.00001  -0.00001   1.89855
   A59        1.87686   0.00000   0.00001   0.00001   0.00002   1.87688
   A60        1.87674   0.00000   0.00001  -0.00002  -0.00001   1.87673
   A61        1.96922   0.00000  -0.00001   0.00001   0.00000   1.96922
   A62        1.90944   0.00000   0.00000  -0.00001  -0.00001   1.90943
   A63        1.91007   0.00000   0.00000   0.00001   0.00000   1.91007
   A64        1.90745   0.00000   0.00001   0.00000   0.00001   1.90746
   A65        1.90770   0.00000   0.00001   0.00001   0.00002   1.90771
   A66        1.85656   0.00000  -0.00002  -0.00001  -0.00003   1.85654
   A67        2.29913  -0.00001  -0.00008  -0.00001  -0.00009   2.29904
   A68        2.15471   0.00001   0.00007   0.00001   0.00008   2.15479
   A69        1.82935   0.00000   0.00001   0.00000   0.00001   1.82936
   A70        1.90688   0.00001  -0.00001   0.00001   0.00000   1.90688
   A71        2.24121   0.00000   0.00000  -0.00001  -0.00001   2.24120
   A72        2.13509   0.00000   0.00000   0.00000   0.00001   2.13510
   A73        1.91312   0.00000   0.00000   0.00000   0.00000   1.91312
   A74        2.18429   0.00000   0.00002   0.00001   0.00004   2.18433
   A75        2.18576   0.00000  -0.00002  -0.00001  -0.00004   2.18572
   A76        1.90131   0.00001  -0.00002   0.00001  -0.00001   1.90130
   A77        2.17099   0.00000  -0.00002   0.00000  -0.00002   2.17097
   A78        2.21086  -0.00001   0.00004  -0.00001   0.00004   2.21090
   A79        1.87412  -0.00001   0.00002  -0.00001   0.00000   1.87413
   A80        2.14897   0.00000   0.00003   0.00003   0.00006   2.14903
   A81        2.26008   0.00001  -0.00005  -0.00002  -0.00007   2.26000
   A82        1.96965   0.00002  -0.00005   0.00010   0.00005   1.96969
   A83        2.15884  -0.00001   0.00012   0.00006   0.00018   2.15902
   A84        2.14667  -0.00001  -0.00001  -0.00006  -0.00007   2.14660
   A85        2.54184   0.00000   0.00008  -0.00009  -0.00001   2.54184
   A86        1.71783   0.00000  -0.00018   0.00008  -0.00010   1.71773
   A87        1.56155   0.00000   0.00012   0.00005   0.00017   1.56172
   A88        1.69687   0.00000   0.00003   0.00006   0.00009   1.69696
   A89        1.55791   0.00000   0.00000   0.00004   0.00003   1.55794
   A90        2.69997  -0.00002   0.00002  -0.00034  -0.00033   2.69964
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   D12        1.95678   0.00000   0.00025  -0.00028  -0.00003   1.95675
   D13       -1.20515   0.00000   0.00014  -0.00004   0.00010  -1.20505
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   D86        1.06202   0.00000   0.00004   0.00005   0.00009   1.06211
   D87       -1.06531   0.00000   0.00003   0.00005   0.00008  -1.06523
   D88       -3.09308   0.00000   0.00005   0.00006   0.00012  -3.09296
   D89        3.14038   0.00000   0.00004   0.00004   0.00008   3.14046
   D90        1.01305   0.00000   0.00003   0.00003   0.00007   1.01312
   D91       -1.01471   0.00000   0.00005   0.00005   0.00010  -1.01461
   D92       -0.00550   0.00000  -0.00001  -0.00045  -0.00046  -0.00596
   D93        3.13661   0.00000   0.00003  -0.00049  -0.00046   3.13615
   D94        2.12295   0.00000  -0.00001  -0.00046  -0.00046   2.12248
   D95       -1.01813   0.00000   0.00003  -0.00050  -0.00046  -1.01859
   D96       -2.13493   0.00000  -0.00001  -0.00047  -0.00048  -2.13540
   D97        1.00719   0.00000   0.00002  -0.00050  -0.00048   1.00671
   D98       -3.14034   0.00000  -0.00001   0.00019   0.00018  -3.14016
   D99        0.00192   0.00000  -0.00002   0.00002   0.00001   0.00193
   D100       0.00081   0.00000  -0.00004   0.00022   0.00018   0.00099
   D101      -3.14012   0.00000  -0.00005   0.00005   0.00001  -3.14011
   D102       3.14014   0.00000   0.00003  -0.00001   0.00002   3.14016
   D103      -0.00702   0.00000   0.00002   0.00000   0.00002  -0.00700
   D104      -0.00105   0.00000   0.00006  -0.00004   0.00002  -0.00103
   D105       3.13497   0.00000   0.00005  -0.00003   0.00002   3.13500
   D106      -0.00028  -0.00001   0.00000  -0.00032  -0.00032  -0.00060
   D107      -3.13540   0.00000   0.00031   0.00005   0.00036  -3.13504
   D108       3.14069   0.00000   0.00001  -0.00017  -0.00016   3.14053
   D109       0.00558   0.00000   0.00031   0.00021   0.00052   0.00609
   D110       0.00091  -0.00001  -0.00007  -0.00016  -0.00022   0.00069
   D111       3.13541   0.00000   0.00002   0.00008   0.00010   3.13551
   D112      -3.13510  -0.00001  -0.00005  -0.00017  -0.00022  -3.13533
   D113      -0.00061   0.00000   0.00003   0.00007   0.00010  -0.00051
   D114      -0.00039   0.00001   0.00004   0.00029   0.00033  -0.00006
   D115       3.13417   0.00000  -0.00029  -0.00012  -0.00041   3.13377
   D116      -3.13468   0.00000  -0.00005   0.00004   0.00000  -3.13468
   D117      -0.00012  -0.00001  -0.00038  -0.00036  -0.00074  -0.00085
   D118      -1.47529   0.00000  -0.00005   0.00022   0.00017  -1.47513
   D119       1.13063   0.00000  -0.00003   0.00019   0.00016   1.13079
   D120       2.94142   0.00000   0.00004   0.00018   0.00023   2.94165
   D121       1.67431   0.00001   0.00033   0.00068   0.00100   1.67531
   D122      -2.00295   0.00001   0.00034   0.00065   0.00099  -2.00196
   D123      -0.19216   0.00001   0.00042   0.00064   0.00106  -0.19110
   D124      -0.41191   0.00001   0.00079   0.00083   0.00161  -0.41030
   D125      -2.95415   0.00002   0.00071   0.00092   0.00163  -2.95252
   D126       1.48801   0.00001   0.00063   0.00089   0.00152   1.48953
   D127       2.87536  -0.00001   0.00034  -0.00014   0.00019   2.87555
   D128       0.33312   0.00000   0.00026  -0.00006   0.00021   0.33333
   D129      -1.50790  -0.00001   0.00018  -0.00008   0.00010  -1.50780
         Item               Value     Threshold  Converged?
 Maximum Force            0.000038     0.000450     YES
 RMS     Force            0.000006     0.000300     YES
 Maximum Displacement     0.002377     0.001800     NO 
 RMS     Displacement     0.000398     0.001200     YES
 Predicted change in Energy=-8.237233D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756964   -2.925901    3.048503
      2          6           0       -1.847447   -3.940805    2.320857
      3          6           0       -0.943523   -3.284589    1.312316
      4          6           0       -0.918856   -1.994311    0.811611
      5          7           0        0.128692   -3.932803    0.678562
      6          6           0        0.768555   -3.057675   -0.152237
      7          7           0        0.152385   -1.863390   -0.095930
      8          6           0       -1.587995    3.968625    2.839382
      9          6           0       -0.670748    4.670070    1.813179
     10          6           0       -0.054098    3.702453    0.839568
     11          6           0       -0.283798    2.353825    0.628301
     12          7           0        0.951250    4.040844   -0.080669
     13          6           0        1.308338    2.934544   -0.798746
     14          7           0        0.570417    1.886350   -0.390940
     15          6           0        5.760490    0.222896    2.232582
     16          6           0        6.000099   -0.178011    0.761498
     17          6           0        4.726208   -0.261780   -0.035852
     18          6           0        3.401888   -0.051736    0.316133
     19          7           0        4.686197   -0.601470   -1.397989
     20          6           0        3.391280   -0.594304   -1.834714
     21          7           0        2.585064   -0.261454   -0.807327
     22          1           0       -3.384644   -3.447262    3.777817
     23          1           0       -3.428360   -2.412122    2.349063
     24          1           0       -2.167106   -2.177156    3.591025
     25          1           0       -2.468672   -4.698025    1.821179
     26          1           0       -1.235757   -4.478227    3.059439
     27          1           0       -1.577977   -1.176858    1.051384
     28          1           0        0.387003   -4.904591    0.816961
     29          1           0        1.634263   -3.301890   -0.745380
     30          1           0       -2.432990    3.469243    2.349024
     31          1           0       -2.003396    4.707830    3.531209
     32          1           0       -1.034314    3.231171    3.433133
     33          1           0       -1.247269    5.427978    1.263459
     34          1           0        0.126439    5.210007    2.343828
     35          1           0       -0.981214    1.712283    1.140808
     36          1           0        1.349139    4.967449   -0.196149
     37          1           0        2.067577    2.921987   -1.563606
     38          1           0        5.292806    1.212239    2.308915
     39          1           0        5.127403   -0.507888    2.750670
     40          1           0        6.715560    0.267677    2.764967
     41          1           0        6.514950   -1.149089    0.726721
     42          1           0        6.677147    0.548860    0.289703
     43          1           0        3.000881    0.228155    1.275631
     44          1           0        5.496350   -0.814516   -1.971227
     45          1           0        3.088124   -0.816112   -2.845903
     46          8           0       -1.234683    0.085154   -1.595802
     47          1           0       -1.782970   -0.686801   -1.836218
     48          1           0       -1.615663    0.930989   -1.901389
     49         29           0        0.614253   -0.059779   -0.766233
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544901   0.000000
     3  C    2.536054   1.504943   0.000000
     4  C    3.041412   2.632289   1.384245   0.000000
     5  N    3.867491   2.569499   1.404091   2.207445   0.000000
     6  C    4.763548   3.706694   2.264425   2.215198   1.365833
     7  N    4.413695   3.762425   2.281223   1.410081   2.209722
     8  C    6.996050   7.930654   7.440187   6.333735   8.369512
     9  C    7.973525   8.705719   7.975079   6.743788   8.714121
    10  C    7.491326   7.989350   7.059273   5.762092   7.639141
    11  C    6.312642   6.703143   5.717940   4.398089   6.300347
    12  N    8.489882   8.792426   7.693669   6.380952   8.051837
    13  C    8.103877   8.182990   6.942987   5.643336   7.122812
    14  N    6.786678   6.866997   5.650815   4.327076   5.933085
    15  C    9.117438   8.673229   7.621885   7.179751   7.169516
    16  C    9.458724   8.841618   7.626803   7.153558   6.969847
    17  C    8.521071   7.893177   6.565118   5.965450   5.926546
    18  C    7.325171   6.833688   5.506933   4.763184   5.089975
    19  N    8.976353   8.226146   6.799899   6.183765   6.015039
    20  C    8.190425   7.477439   5.994326   5.247887   5.301566
    21  N    7.106615   6.555175   5.107168   4.230982   4.660519
    22  H    1.094394   2.174693   3.473359   4.121839   4.710060
    23  H    1.097250   2.199307   2.830275   2.972530   4.213747
    24  H    1.096759   2.196808   2.813552   3.052327   4.103100
    25  H    2.174824   1.099536   2.140752   3.275855   2.938952
    26  H    2.173455   1.099314   2.136027   3.364966   2.797818
    27  H    2.904763   3.053454   2.216562   1.077108   3.262967
    28  H    4.333535   2.860656   2.154085   3.189832   1.015013
    29  H    5.815306   4.683196   3.298392   3.263801   2.166196
    30  H    6.441437   7.433201   6.993392   5.874237   8.008930
    31  H    7.686008   8.734309   8.362151   7.313763   9.345798
    32  H    6.405077   7.303122   6.852827   5.847339   7.762911
    33  H    8.674840   9.447349   8.717997   7.443278   9.479430
    34  H    8.660461   9.361309   8.623630   7.439255   9.293228
    35  H    5.320277   5.839545   4.999957   3.721706   5.771704
    36  H    9.470630   9.793390   8.696431   7.390905   9.026024
    37  H    8.873869   8.804226   7.473904   6.223377   7.468249
    38  H    9.081298   8.805522   7.752836   7.149029   7.469777
    39  H    8.252196   7.785769   6.828988   6.521245   6.403967
    40  H   10.000402   9.551630   8.566816   8.198566   8.086034
    41  H    9.721940   8.959053   7.780238   7.482184   6.966755
    42  H   10.425325   9.846390   8.591606   8.027413   7.944733
    43  H    6.800289   6.479121   5.281954   4.529791   5.091123
    44  H    9.888014   9.062396   7.639037   7.091612   6.749581
    45  H    8.565062   7.798652   6.295899   5.551707   5.558224
    46  O    5.740502   5.650137   4.460616   3.196805   4.814094
    47  H    5.461020   5.279581   4.167307   3.076894   4.529360
    48  H    6.378057   6.451005   5.343293   4.050098   5.775413
    49  Cu   5.842258   5.536466   4.140825   2.929578   4.162153
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.345048   0.000000
     8  C    7.991996   6.757024   0.000000
     9  C    8.102624   6.856264   1.544817   0.000000
    10  C    6.881844   5.647690   2.534353   1.504812   0.000000
    11  C    5.567857   4.301125   3.032719   2.630334   1.384266
    12  N    7.101230   5.958053   3.870359   2.571666   1.404303
    13  C    6.051118   4.985012   4.763826   3.708233   2.264948
    14  N    4.953748   3.784485   4.407901   3.761347   2.280877
    15  C    6.431868   6.420701   8.270364   7.830332   6.917893
    16  C    6.041228   6.145848   8.893332   8.313251   7.191481
    17  C    4.847018   4.846505   8.126035   7.541167   6.271589
    18  C    4.023615   3.743147   6.886873   6.412720   5.129499
    19  N    4.788816   4.882955   8.843448   8.172981   6.782390
    20  C    3.972104   3.889008   8.213444   7.584249   6.122462
    21  N    3.398191   2.998368   6.971834   6.464310   5.038849
    22  H    5.731158   5.479520   7.687912   8.781578   8.416904
    23  H    4.928219   4.370450   6.658926   7.618992   7.145086
    24  H    4.837916   4.367164   6.218598   7.230791   6.826795
    25  H    4.130951   4.310499   8.770584   9.539067   8.795553
    26  H    4.043526   4.326739   8.457056   9.250067   8.558486
    27  H    3.239196   2.186735   5.447296   5.965733   5.116126
    28  H    2.120384   3.183916   9.312613   9.684288   8.618370
    29  H    1.077454   2.164954   8.723179   8.683977   7.377225
    30  H    7.688099   6.410846   1.097201   2.198775   2.827007
    31  H    9.030756   7.809255   1.094352   2.174626   3.472099
    32  H    7.460215   6.310079   1.096786   2.197012   2.812385
    33  H    8.835952   7.547914   2.174704   1.099541   2.140274
    34  H    8.660094   7.482382   2.173910   1.099375   2.137313
    35  H    5.242724   3.949684   2.888670   3.049095   2.216092
    36  H    8.046218   6.935606   4.340375   2.864573   2.154530
    37  H    6.279792   5.359279   5.817642   4.685819   3.299375
    38  H    6.690163   6.454974   7.431317   6.911319   6.078612
    39  H    5.824761   5.889934   8.071158   7.829987   6.944583
    40  H    7.411809   7.470036   9.091291   8.651272   7.831546
    41  H    6.118523   6.455169   9.813870   9.310063   8.167165
    42  H    6.936416   6.967078   9.300980   8.561362   7.453667
    43  H    4.221228   3.790735   6.123252   5.787956   4.646913
    44  H    5.540083   5.759760   9.808585   9.079401   7.688371
    45  H    4.202480   4.156646   8.779650   8.119998   6.623721
    46  O    3.996775   2.823189   5.905679   5.741136   4.517706
    47  H    3.868736   2.856320   6.600928   6.576565   5.423503
    48  H    4.965226   3.767523   5.630534   5.354588   4.199089
    49  Cu   3.064014   1.978798   5.837670   5.538598   4.144838
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207716   0.000000
    13  C    2.215534   1.366399   0.000000
    14  N    1.409634   2.209784   1.345193   0.000000
    15  C    6.606663   6.561757   6.030228   6.048703   0.000000
    16  C    6.776083   6.633164   5.842515   5.922090   1.543447
    17  C    5.690575   5.724062   4.741342   4.691604   2.539773
    18  C    4.412307   4.786678   3.813630   3.503335   3.051427
    19  N    6.127028   6.102151   4.926705   4.913557   3.874885
    20  C    5.316400   5.524040   4.226659   4.024350   4.777434
    21  N    4.138971   4.659093   3.441585   2.974095   4.422552
    22  H    7.292963   9.474155   9.148576   7.840182   9.974532
    23  H    5.963518   8.168558   7.805885   6.478788   9.559909
    24  H    5.731874   7.865685   7.581443   6.313648   8.393592
    25  H    7.478317   9.575004   8.909877   7.581788   9.597073
    26  H    7.313932   9.339049   8.735398   7.461583   8.469458
    27  H    3.784128   5.907871   5.353262   4.009880   7.563573
    28  H    7.291789   9.008048   8.056761   6.899967   7.561050
    29  H    6.128056   7.404329   6.245172   5.308034   6.190164
    30  H    2.970534   4.205141   4.918526   4.362729   8.813935
    31  H    4.114028   4.713859   5.732419   5.474350   9.059746
    32  H    3.033165   4.116411   4.846112   4.359729   7.527311
    33  H    3.283613   2.926483   4.123230   4.310933   8.782981
    34  H    3.356947   2.815216   4.055908   4.326981   7.525038
    35  H    1.077325   3.263221   3.240036   2.187260   6.990051
    36  H    3.190177   1.015012   2.120729   3.183948   6.918782
    37  H    3.264388   2.167286   1.077781   2.165451   5.944220
    38  H    5.935165   5.706156   5.338527   5.481295   1.096976
    39  H    6.478807   6.793209   6.247715   6.030606   1.096932
    40  H    7.609754   7.453972   7.003590   7.095254   1.094348
    41  H    7.648729   7.651277   6.790575   6.767608   2.172365
    42  H    7.199118   6.716921   5.974974   6.288426   2.172854
    43  H    3.965681   4.536203   3.806873   3.381453   2.920826
    44  H    7.085622   6.914236   5.741917   5.835820   4.337972
    45  H    5.786921   5.983541   4.628813   4.434973   5.831988
    46  O    3.316277   4.766698   3.901445   2.820352   7.975459
    47  H    4.191275   5.736596   4.873055   3.774701   8.618960
    48  H    3.193378   4.424393   3.712120   2.823671   8.485208
    49  Cu   2.928601   4.171171   3.073887   1.982469   5.962932
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505186   0.000000
    18  C    2.639128   1.386303   0.000000
    19  N    2.563014   1.404424   2.211306   0.000000
    20  C    3.703992   2.264621   2.218250   1.366598   0.000000
    21  N    3.759074   2.275888   1.404757   2.208903   1.347701
    22  H   10.385547   9.511954   8.340855  10.001299   9.249487
    23  H    9.818730   8.764061   7.507097   9.119479   8.204629
    24  H    8.871643   8.021264   6.801178   8.622111   7.927150
    25  H    9.657822   8.654196   7.636532   8.850816   8.033997
    26  H    8.725251   7.931221   6.973328   8.364655   7.774771
    27  H    7.649116   6.462367   5.158056   6.750583   5.776023
    28  H    7.338290   6.411839   5.735029   6.473478   5.885205
    29  H    5.575826   4.393839   3.849001   4.127041   3.406579
    30  H    9.324146   8.417974   7.111662   9.016299   8.242463
    31  H    9.777458   9.094422   7.887159   9.860848   9.274065
    32  H    8.260940   7.577478   6.338222   8.411488   7.872125
    33  H    9.176242   8.351285   7.248403   8.868121   8.208695
    34  H    8.126155   7.534003   6.521200   8.280450   7.861897
    35  H    7.242639   6.152732   4.796189   6.627102   5.769989
    36  H    7.001734   6.226968   5.446874   6.602518   6.147222
    37  H    5.520944   4.420263   3.762557   4.393103   3.766961
    38  H    2.197170   2.826959   3.023968   4.171169   4.903984
    39  H    2.197094   2.825992   3.018683   4.173103   4.903808
    40  H    2.173571   3.475980   4.132703   4.712105   5.740289
    41  H    1.099670   2.137389   3.326247   2.856329   4.077506
    42  H    1.099693   2.137590   3.329976   2.852271   4.076383
    43  H    3.069953   2.221886   1.076932   3.267539   3.240848
    44  H    2.850735   2.155067   3.193841   1.015055   2.120955
    45  H    4.679755   3.299543   3.268208   2.167109   1.078705
    46  O    7.613684   6.171387   5.017172   5.963841   4.681695
    47  H    8.220898   6.766931   5.649661   6.484554   5.175076
    48  H    8.143751   6.717309   5.573057   6.505020   5.234543
    49  Cu   5.599579   4.181200   2.990400   4.156113   3.023119
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.173759   0.000000
    23  H    7.123864   1.764869   0.000000
    24  H    6.752668   1.769310   1.785620   0.000000
    25  H    7.220280   2.496366   2.534761   3.094846   0.000000
    26  H    6.879806   2.489311   3.095308   2.538685   1.761159
    27  H    4.650127   3.981484   2.575610   2.792390   3.712753
    28  H    5.387811   5.011566   4.807986   4.653794   3.034139
    29  H    3.186238   6.757948   5.999784   5.875358   5.036912
    30  H    7.004393   7.126370   5.965000   5.787494   8.184385
    31  H    8.035586   8.274913   7.356745   6.887192   9.571352
    32  H    6.578741   7.088324   6.225225   5.527943   8.217538
    33  H    7.165512   9.468910   8.209924   8.006355  10.214636
    34  H    6.775802   9.451578   8.410319   7.834923  10.255576
    35  H    4.517655   6.273054   4.945617   4.747383   6.615700
    36  H    5.407632  10.440712   9.152086   8.817712  10.586155
    37  H    3.312710   9.941069   8.600408   8.396667   9.492044
    38  H    4.383445   9.958250   9.444381   8.293496   9.767785
    39  H    4.379903   9.063658   8.774308   7.530107   8.724766
    40  H    5.486552  10.809290  10.500162   9.249937  10.483274
    41  H    4.311055  10.610973  10.153653   9.199959   9.721021
    42  H    4.313377  11.374338  10.729849   9.826022  10.654634
    43  H    2.179756   7.781038   7.032671   6.152614   7.381116
    44  H    3.183728  10.902060  10.043291   9.566817   9.638752
    45  H    2.171752   9.627738   8.485251   8.420446   8.229755
    46  O    3.915648   6.780566   5.158544   5.735036   6.006437
    47  H    4.507689   6.457778   4.816703   5.641249   5.471440
    48  H    4.501667   7.385916   5.703386   6.334925   6.802274
    49  Cu   1.981530   6.936469   5.619725   5.586138   6.141046
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.879232   0.000000
    28  H    2.800687   4.220438   0.000000
    29  H    4.908913   4.250012   2.562268   0.000000
    30  H    8.068478   4.899099   8.967758   8.483285   0.000000
    31  H    9.230140   6.400005  10.270335   9.781481   1.765278
    32  H    7.721078   5.039744   8.663437   8.201351   1.785571
    33  H   10.067699   6.616509  10.470539   9.410061   2.533974
    34  H    9.809666   6.735539  10.232512   9.179821   3.095312
    35  H    6.486012   2.951484   6.764608   5.961573   2.579603
    36  H   10.319949   6.919310   9.970420   8.292462   4.798648
    37  H    9.329937   6.076904   8.351453   6.292369   5.988595
    38  H    8.692917   7.382196   7.981756   6.564374   8.048826
    39  H    7.506579   6.949619   6.748453   5.677221   8.552101
    40  H    9.264651   8.591030   8.402245   7.133297   9.701494
    41  H    8.752039   8.099484   7.187745   5.533782  10.199338
    42  H    9.775331   8.467900   8.341706   6.428869   9.785910
    43  H    6.578837   4.794819   5.778220   4.291078   6.417459
    44  H    9.167968   7.701530   7.113939   4.754518   9.994478
    45  H    8.184137   6.090277   6.117866   3.564407   8.708285
    46  O    6.518874   2.952646   5.774846   4.519527   5.333822
    47  H    6.216254   2.936056   5.434878   4.439155   5.933927
    48  H    7.349406   3.628128   6.741965   5.460370   5.017646
    49  Cu   6.130333   3.058998   5.101995   3.398844   5.607541
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768971   0.000000
    33  H    2.496604   3.094963   0.000000
    34  H    2.489629   2.539630   1.761187   0.000000
    35  H    3.966380   2.750381   3.727226   3.861117   0.000000
    36  H    5.019969   4.676237   3.013947   2.829366   4.220676
    37  H    6.761597   5.889374   5.025981   4.926570   4.251160
    38  H    8.182159   6.735904   7.850987   6.532589   6.401393
    39  H    8.869118   7.239688   8.836443   7.607200   6.695970
    40  H    9.814391   8.324019   9.606761   8.247454   7.997818
    41  H   10.711250   9.137983  10.188127   9.157849   8.034388
    42  H   10.156585   8.748862   9.356834   8.298042   7.792844
    43  H    7.085049   5.473182   6.714543   5.849984   4.251811
    44  H   10.817546   9.392777   9.742090   9.151531   7.617631
    45  H    9.854190   8.532367   8.641246   8.486400   6.232668
    46  O    6.945955   5.935298   6.059810   6.605865   3.193874
    47  H    7.613140   6.608862   6.876445   7.476026   3.906546
    48  H    6.627819   5.838316   5.511341   6.274295   3.204358
    49  Cu   6.931824   5.584156   6.140064   6.138492   3.053280
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563202   0.000000
    38  H    5.994118   5.321818   0.000000
    39  H    7.275874   6.303931   1.783632   0.000000
    40  H    7.723635   6.883723   1.767600   1.767469   0.000000
    41  H    8.059115   6.449681   3.094001   2.536295   2.490365
    42  H    6.938851   5.505871   2.536472   3.094314   2.491480
    43  H    5.230230   4.023563   2.699817   2.690649   4.002314
    44  H    7.333579   5.087642   4.740124   4.746204   5.008907
    45  H    6.595062   4.081567   5.962128   5.964502   6.768659
    46  O    5.698419   4.353571   7.689294   7.727849   9.069508
    47  H    6.668619   5.284352   8.417546   8.296072   9.711176
    48  H    5.290643   4.200527   8.095227   8.317509   9.572050
    49  Cu   5.112541   3.411581   5.741378   5.739158   7.057092
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760774   0.000000
    43  H    3.814024   3.819665   0.000000
    44  H    2.903172   2.892211   4.225709   0.000000
    45  H    4.961617   4.957445   4.252663   2.562150   0.000000
    46  O    8.183781   8.146607   5.119139   6.801261   4.589301
    47  H    8.697002   8.810220   5.779791   7.281691   4.976318
    48  H    8.794348   8.585896   5.648001   7.323414   5.105887
    49  Cu   6.183344   6.184184   3.154063   5.084930   3.319202
                   46         47         48         49
    46  O    0.000000
    47  H    0.976899   0.000000
    48  H    0.976712   1.627724   0.000000
    49  Cu   2.031687   2.699018   2.691231   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.088129    1.151950    1.711396
      2          6           0       -5.116675   -0.315869    1.230344
      3          6           0       -3.872172   -0.699164    0.475924
      4          6           0       -2.822813    0.066052   -0.003058
      5          7           0       -3.539797   -2.017715    0.126033
      6          6           0       -2.337149   -2.032221   -0.521215
      7          7           0       -1.871967   -0.773924   -0.618414
      8          6           0        0.787573    4.948441    1.797937
      9          6           0        2.077053    4.583065    1.029692
     10          6           0        1.932232    3.311528    0.238061
     11          6           0        0.824339    2.523907   -0.023510
     12          7           0        2.994642    2.656719   -0.405817
     13          6           0        2.534764    1.522750   -1.013826
     14          7           0        1.211077    1.413296   -0.800713
     15          6           0        2.954111   -2.938785    3.021331
     16          6           0        3.062048   -3.647930    1.654697
     17          6           0        2.297740   -2.940710    0.567840
     18          6           0        1.524564   -1.790136    0.582437
     19          7           0        2.249054   -3.389220   -0.762151
     20          6           0        1.477627   -2.540027   -1.504689
     21          7           0        1.021951   -1.553324   -0.707774
     22          1           0       -6.005489    1.378890    2.263345
     23          1           0       -5.033725    1.851810    0.868072
     24          1           0       -4.240716    1.336613    2.382717
     25          1           0       -5.998062   -0.476128    0.592807
     26          1           0       -5.234192   -0.982055    2.096875
     27          1           0       -2.693776    1.133111    0.066900
     28          1           0       -4.108576   -2.834821    0.323717
     29          1           0       -1.849751   -2.922583   -0.882611
     30          1           0       -0.052452    5.124045    1.114292
     31          1           0        0.943425    5.870686    2.366075
     32          1           0        0.508982    4.161924    2.509777
     33          1           0        2.348355    5.407707    0.354893
     34          1           0        2.908824    4.476326    1.740600
     35          1           0       -0.191002    2.679889    0.301114
     36          1           0        3.956906    2.979381   -0.419491
     37          1           0        3.151468    0.834030   -1.567858
     38          1           0        3.362557   -1.921519    2.980124
     39          1           0        1.914373   -2.888094    3.367214
     40          1           0        3.524796   -3.493072    3.772784
     41          1           0        2.691049   -4.678931    1.747809
     42          1           0        4.120018   -3.724227    1.364517
     43          1           0        1.307132   -1.140603    1.413468
     44          1           0        2.719612   -4.215245   -1.117952
     45          1           0        1.284404   -2.657392   -2.559437
     46          8           0       -1.097577    1.262636   -2.413724
     47          1           0       -1.985262    1.087402   -2.782020
     48          1           0       -0.674049    2.051629   -2.803699
     49         29           0       -0.129642   -0.003717   -1.153881
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1928376      0.1767307      0.1186443
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2226.3125094848 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13240 LenP2D=   52003.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.49D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000005    0.000023   -0.000154 Ang=   0.02 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.59085190     A.U. after   10 cycles
            NFock= 10  Conv=0.41D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13240 LenP2D=   52003.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000008118   -0.000004513   -0.000000192
      3        6          -0.000015789    0.000022096    0.000014905
      4        6           0.000001318   -0.000020426   -0.000014646
      5        7           0.000023789   -0.000020398   -0.000011945
      6        6           0.000007228    0.000000481    0.000017666
      7        7          -0.000048015    0.000015944   -0.000011010
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000005546   -0.000004802   -0.000000665
     10        6           0.000001412    0.000014464   -0.000001239
     11        6           0.000006051   -0.000005818   -0.000005529
     12        7           0.000016250    0.000003609    0.000001889
     13        6           0.000011798   -0.000000648    0.000014263
     14        7          -0.000035815   -0.000002246   -0.000014774
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000004551    0.000000844    0.000000626
     17        6          -0.000004261    0.000005975    0.000004874
     18        6           0.000006645   -0.000008626    0.000000272
     19        7           0.000001253    0.000000740   -0.000009833
     20        6           0.000018713    0.000000433    0.000014170
     21        7          -0.000013121   -0.000000648   -0.000031496
     22        1           0.000000777    0.000001209    0.000000878
     23        1           0.000001073   -0.000004235   -0.000000945
     24        1           0.000002582   -0.000000177    0.000000993
     25        1          -0.000000085    0.000003648   -0.000004268
     26        1          -0.000000570   -0.000000942    0.000002554
     27        1           0.000002793    0.000004425    0.000009337
     28        1          -0.000000878    0.000002225    0.000002902
     29        1          -0.000004905   -0.000001825   -0.000006646
     30        1          -0.000003058    0.000004739   -0.000001929
     31        1          -0.000003778    0.000001085    0.000000390
     32        1           0.000001286    0.000003139   -0.000001688
     33        1           0.000000896   -0.000002544   -0.000001359
     34        1          -0.000000128   -0.000001714    0.000004264
     35        1           0.000005865   -0.000001493    0.000000014
     36        1          -0.000004737    0.000000185   -0.000002747
     37        1          -0.000007190   -0.000000975   -0.000004886
     38        1           0.000000235   -0.000000733    0.000000723
     39        1          -0.000000660   -0.000000601    0.000000858
     40        1           0.000000197    0.000000346    0.000001444
     41        1           0.000000325    0.000000061   -0.000000173
     42        1           0.000000327    0.000001279    0.000000741
     43        1          -0.000000827   -0.000002947    0.000001612
     44        1          -0.000000569    0.000000019    0.000001909
     45        1          -0.000003962   -0.000003164    0.000002090
     46        8           0.000005231   -0.000033792   -0.000045694
     47        1           0.000016290    0.000011319    0.000024815
     48        1           0.000005573    0.000009830    0.000008861
     49       29           0.000003383    0.000018837    0.000043480
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000048015 RMS     0.000010964

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000024194 RMS     0.000005330
 Search for a local minimum.
 Step number  33 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   22   23   24   25   26
                                                     27   28   29   30   31
                                                     32   33
 DE= -1.40D-07 DEPred=-8.24D-08 R= 1.70D+00
 Trust test= 1.70D+00 RLast= 4.28D-03 DXMaxT set to 2.41D+00
 ITU=  0  0  0  0  1  1  1  1  1  1  0  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00094   0.00137   0.00208   0.00233   0.00244
     Eigenvalues ---    0.00260   0.00313   0.00596   0.00790   0.01179
     Eigenvalues ---    0.01317   0.01437   0.01547   0.01612   0.01749
     Eigenvalues ---    0.01854   0.01858   0.01870   0.01966   0.02000
     Eigenvalues ---    0.02040   0.02169   0.02247   0.02273   0.02538
     Eigenvalues ---    0.03130   0.03527   0.03655   0.03884   0.04058
     Eigenvalues ---    0.04239   0.04414   0.04637   0.04847   0.05131
     Eigenvalues ---    0.05279   0.05310   0.05318   0.05367   0.05376
     Eigenvalues ---    0.05412   0.05569   0.05612   0.05630   0.05691
     Eigenvalues ---    0.07505   0.08715   0.09368   0.09422   0.09447
     Eigenvalues ---    0.09633   0.11017   0.12639   0.12953   0.13015
     Eigenvalues ---    0.13540   0.13705   0.14043   0.14907   0.15358
     Eigenvalues ---    0.15914   0.15987   0.15996   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16002   0.16006   0.16009   0.16016
     Eigenvalues ---    0.16022   0.16033   0.16057   0.16107   0.16144
     Eigenvalues ---    0.16156   0.16246   0.16758   0.22041   0.22171
     Eigenvalues ---    0.22661   0.22814   0.23018   0.23439   0.23552
     Eigenvalues ---    0.23664   0.24264   0.24695   0.24945   0.25420
     Eigenvalues ---    0.27251   0.27287   0.28099   0.30403   0.31923
     Eigenvalues ---    0.32093   0.32427   0.33694   0.33718   0.33768
     Eigenvalues ---    0.33872   0.33904   0.33978   0.34027   0.34029
     Eigenvalues ---    0.34080   0.34105   0.34175   0.34248   0.34283
     Eigenvalues ---    0.34345   0.34488   0.36140   0.36213   0.36338
     Eigenvalues ---    0.36349   0.36374   0.36413   0.39220   0.39421
     Eigenvalues ---    0.40418   0.42661   0.42775   0.43033   0.45396
     Eigenvalues ---    0.45421   0.45510   0.45540   0.45582   0.47041
     Eigenvalues ---    0.47653   0.49473   0.49761   0.49915   0.53318
     Eigenvalues ---    0.54571   0.54700   0.599011000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    33   32   31   30   29
 RFO step:  Lambda=-2.18103497D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.40482    0.12114   -0.90195    0.28029    0.09570
 Iteration  1 RMS(Cart)=  0.00052788 RMS(Int)=  0.00000014
 Iteration  2 RMS(Cart)=  0.00000016 RMS(Int)=  0.00000010
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20991   0.00000   0.00000   0.00000   0.00000  -5.20991
    Y1       -5.52915   0.00000   0.00000   0.00000   0.00000  -5.52915
    Z1        5.76084   0.00000   0.00000   0.00000   0.00000   5.76084
    X8       -3.00087   0.00000   0.00000   0.00000   0.00000  -3.00087
    Y8        7.49961   0.00001   0.00000   0.00000   0.00000   7.49961
    Z8        5.36566  -0.00001   0.00000   0.00000   0.00000   5.36566
   X15       10.88575   0.00000   0.00000   0.00000   0.00000  10.88575
   Y15        0.42121   0.00000   0.00000   0.00000   0.00000   0.42121
   Z15        4.21897   0.00001   0.00000   0.00000   0.00000   4.21897
    R1        2.91944   0.00000  -0.00002   0.00000  -0.00002   2.91942
    R2        2.06810   0.00000   0.00000   0.00000   0.00000   2.06810
    R3        2.07350   0.00000   0.00000   0.00000   0.00000   2.07350
    R4        2.07257   0.00000   0.00000   0.00000   0.00000   2.07258
    R5        2.84393  -0.00001  -0.00003   0.00002  -0.00001   2.84392
    R6        2.07782   0.00000   0.00001   0.00000   0.00000   2.07783
    R7        2.07740   0.00000   0.00000   0.00000   0.00000   2.07741
    R8        2.61584   0.00000  -0.00003   0.00000  -0.00003   2.61582
    R9        2.65335   0.00002   0.00005   0.00001   0.00005   2.65340
   R10        2.66467  -0.00001   0.00002   0.00000   0.00002   2.66469
   R11        2.03544   0.00000   0.00002   0.00000   0.00001   2.03545
   R12        2.58105  -0.00001  -0.00001   0.00001   0.00000   2.58105
   R13        1.91810   0.00000   0.00000   0.00000  -0.00001   1.91809
   R14        2.54177   0.00001   0.00001  -0.00001   0.00000   2.54177
   R15        2.03609   0.00000   0.00000   0.00000   0.00000   2.03609
   R16        3.73939   0.00000   0.00005   0.00000   0.00005   3.73943
   R17        2.91928   0.00000   0.00001   0.00001   0.00002   2.91930
   R18        2.07341   0.00000   0.00000   0.00000   0.00000   2.07341
   R19        2.06803   0.00000   0.00000   0.00000   0.00000   2.06803
   R20        2.07263   0.00000   0.00000  -0.00001   0.00000   2.07262
   R21        2.84368   0.00000  -0.00001   0.00001   0.00000   2.84368
   R22        2.07783   0.00000  -0.00002   0.00000  -0.00001   2.07782
   R23        2.07752   0.00000   0.00001   0.00000   0.00001   2.07753
   R24        2.61588   0.00001  -0.00002   0.00002   0.00000   2.61588
   R25        2.65375   0.00001   0.00007  -0.00002   0.00005   2.65380
   R26        2.66382  -0.00001  -0.00001  -0.00001  -0.00002   2.66380
   R27        2.03585   0.00000   0.00000   0.00000   0.00000   2.03585
   R28        2.58212   0.00000  -0.00002   0.00001  -0.00001   2.58211
   R29        1.91809   0.00000   0.00000   0.00000   0.00000   1.91809
   R30        2.54205   0.00000   0.00002   0.00000   0.00001   2.54206
   R31        2.03671   0.00000   0.00000   0.00000   0.00000   2.03671
   R32        3.74632   0.00000   0.00005   0.00000   0.00004   3.74637
   R33        2.91669   0.00000  -0.00002   0.00000  -0.00002   2.91667
   R34        2.07298   0.00000   0.00000   0.00000   0.00000   2.07298
   R35        2.07290   0.00000   0.00001   0.00000   0.00001   2.07291
   R36        2.06802   0.00000   0.00000   0.00000   0.00000   2.06802
   R37        2.84439   0.00000  -0.00001   0.00000  -0.00001   2.84438
   R38        2.07807   0.00000   0.00001   0.00000   0.00001   2.07808
   R39        2.07812   0.00000   0.00001   0.00000   0.00001   2.07813
   R40        2.61973   0.00000   0.00001   0.00000   0.00001   2.61975
   R41        2.65398   0.00000  -0.00005   0.00001  -0.00004   2.65394
   R42        2.65461   0.00001  -0.00001   0.00001  -0.00001   2.65460
   R43        2.03511   0.00000   0.00000   0.00000   0.00000   2.03511
   R44        2.58250   0.00000   0.00003  -0.00001   0.00001   2.58251
   R45        1.91818   0.00000   0.00000   0.00000   0.00000   1.91817
   R46        2.54679   0.00000   0.00000   0.00000   0.00001   2.54679
   R47        2.03846   0.00000   0.00000   0.00000   0.00000   2.03846
   R48        3.74455   0.00001  -0.00005   0.00004  -0.00001   3.74454
   R49        1.84607  -0.00002  -0.00006  -0.00001  -0.00007   1.84601
   R50        1.84572   0.00000   0.00000   0.00000   0.00000   1.84572
   R51        3.83933  -0.00002  -0.00014  -0.00007  -0.00021   3.83912
    A1        1.91620   0.00000   0.00002   0.00002   0.00004   1.91624
    A2        1.94723   0.00000   0.00003  -0.00003   0.00000   1.94723
    A3        1.94426   0.00000  -0.00003   0.00000  -0.00003   1.94422
    A4        1.87227   0.00000  -0.00004   0.00002  -0.00003   1.87224
    A5        1.87973   0.00000   0.00004  -0.00002   0.00002   1.87975
    A6        1.90153   0.00000  -0.00001   0.00002   0.00000   1.90154
    A7        1.96362  -0.00001  -0.00004   0.00002  -0.00002   1.96360
    A8        1.91117   0.00000   0.00005  -0.00004   0.00002   1.91118
    A9        1.90953   0.00000   0.00001  -0.00001   0.00000   1.90953
   A10        1.91250   0.00000  -0.00005   0.00000  -0.00005   1.91245
   A11        1.90625   0.00001   0.00000   0.00003   0.00003   1.90628
   A12        1.85774   0.00000   0.00003   0.00000   0.00003   1.85777
   A13        2.29102   0.00000   0.00008   0.00001   0.00009   2.29111
   A14        2.16500   0.00000  -0.00012   0.00003  -0.00010   2.16490
   A15        1.82704   0.00000   0.00005  -0.00004   0.00001   1.82705
   A16        1.91016   0.00000  -0.00004   0.00004   0.00001   1.91016
   A17        2.23444   0.00000   0.00008  -0.00005   0.00003   2.23447
   A18        2.13850   0.00000  -0.00005   0.00001  -0.00004   2.13846
   A19        1.91399  -0.00001  -0.00004   0.00002  -0.00003   1.91397
   A20        2.18315   0.00000   0.00001  -0.00002  -0.00001   2.18314
   A21        2.18604   0.00001   0.00004   0.00000   0.00004   2.18608
   A22        1.90587   0.00001   0.00002   0.00001   0.00003   1.90589
   A23        2.17249   0.00000  -0.00002   0.00001   0.00000   2.17249
   A24        2.20480   0.00000   0.00000  -0.00002  -0.00002   2.20478
   A25        1.86766   0.00000   0.00001  -0.00003  -0.00001   1.86765
   A26        2.07141   0.00002  -0.00001   0.00008   0.00008   2.07149
   A27        2.32980  -0.00002  -0.00005  -0.00005  -0.00010   2.32970
   A28        1.94664   0.00000  -0.00002   0.00001  -0.00001   1.94663
   A29        1.91625   0.00000  -0.00001   0.00000  -0.00001   1.91624
   A30        1.94462   0.00000  -0.00002   0.00000  -0.00001   1.94461
   A31        1.87301   0.00000   0.00001  -0.00002  -0.00001   1.87300
   A32        1.90149   0.00000   0.00002   0.00001   0.00003   1.90151
   A33        1.87923   0.00000   0.00002   0.00000   0.00001   1.87924
   A34        1.96182   0.00001   0.00005   0.00000   0.00004   1.96187
   A35        1.91110   0.00000  -0.00001   0.00000  -0.00001   1.91109
   A36        1.91019   0.00000  -0.00005   0.00001  -0.00004   1.91015
   A37        1.91200   0.00000   0.00000  -0.00001  -0.00001   1.91199
   A38        1.90811   0.00000  -0.00004   0.00001  -0.00003   1.90808
   A39        1.85771   0.00000   0.00005  -0.00001   0.00004   1.85775
   A40        2.28790  -0.00001   0.00007  -0.00001   0.00006   2.28796
   A41        2.16808   0.00001  -0.00008   0.00003  -0.00005   2.16803
   A42        1.82714   0.00000   0.00001  -0.00001  -0.00001   1.82713
   A43        1.91016   0.00001   0.00000   0.00003   0.00003   1.91019
   A44        2.23316   0.00000   0.00007  -0.00003   0.00004   2.23320
   A45        2.13978  -0.00001  -0.00006  -0.00001  -0.00007   2.13971
   A46        1.91385  -0.00001  -0.00002  -0.00001  -0.00003   1.91382
   A47        2.18361   0.00000  -0.00003   0.00000  -0.00003   2.18358
   A48        2.18572   0.00000   0.00005   0.00001   0.00006   2.18577
   A49        1.90521   0.00000   0.00000   0.00003   0.00004   1.90524
   A50        2.17302   0.00000   0.00003  -0.00001   0.00002   2.17303
   A51        2.20495   0.00000  -0.00004  -0.00002  -0.00005   2.20489
   A52        1.86838   0.00000   0.00001  -0.00004  -0.00003   1.86835
   A53        2.06670   0.00000  -0.00002   0.00003   0.00000   2.06671
   A54        2.33979   0.00000  -0.00001   0.00000  -0.00001   2.33978
   A55        1.94633   0.00000   0.00002   0.00000   0.00001   1.94634
   A56        1.94627   0.00000   0.00000   0.00000   0.00000   1.94628
   A57        1.91646   0.00000   0.00000   0.00000   0.00000   1.91646
   A58        1.89855   0.00000  -0.00002   0.00001  -0.00002   1.89853
   A59        1.87688   0.00000   0.00001   0.00000   0.00001   1.87688
   A60        1.87673   0.00000   0.00000  -0.00001  -0.00001   1.87672
   A61        1.96922  -0.00001  -0.00001  -0.00001  -0.00002   1.96921
   A62        1.90943   0.00000  -0.00001   0.00000  -0.00001   1.90942
   A63        1.91007   0.00000   0.00001   0.00000   0.00001   1.91008
   A64        1.90746   0.00000   0.00000   0.00000   0.00000   1.90747
   A65        1.90771   0.00000   0.00003   0.00000   0.00003   1.90774
   A66        1.85654   0.00000  -0.00002   0.00001  -0.00001   1.85652
   A67        2.29904   0.00000  -0.00006   0.00001  -0.00005   2.29900
   A68        2.15479   0.00000   0.00006  -0.00002   0.00004   2.15483
   A69        1.82936   0.00000   0.00000   0.00001   0.00001   1.82936
   A70        1.90688   0.00000   0.00002  -0.00001   0.00001   1.90689
   A71        2.24120   0.00000  -0.00001   0.00000  -0.00001   2.24119
   A72        2.13510   0.00000  -0.00001   0.00001   0.00000   2.13510
   A73        1.91312   0.00000   0.00000  -0.00002  -0.00001   1.91310
   A74        2.18433   0.00000   0.00003   0.00000   0.00003   2.18436
   A75        2.18572   0.00000  -0.00003   0.00001  -0.00002   2.18571
   A76        1.90130   0.00001   0.00001   0.00002   0.00002   1.90132
   A77        2.17097   0.00000  -0.00001   0.00000  -0.00001   2.17096
   A78        2.21090  -0.00001   0.00001  -0.00002  -0.00001   2.21089
   A79        1.87413  -0.00001  -0.00002   0.00000  -0.00003   1.87410
   A80        2.14903   0.00000   0.00003   0.00001   0.00004   2.14906
   A81        2.26000   0.00001   0.00000  -0.00001  -0.00001   2.25999
   A82        1.96969   0.00002   0.00013   0.00002   0.00016   1.96985
   A83        2.15902  -0.00001   0.00000   0.00006   0.00007   2.15909
   A84        2.14660  -0.00001  -0.00004   0.00000  -0.00004   2.14656
   A85        2.54184   0.00000  -0.00002  -0.00006  -0.00008   2.54175
   A86        1.71773   0.00001  -0.00003   0.00006   0.00003   1.71776
   A87        1.56172   0.00000   0.00006   0.00003   0.00008   1.56180
   A88        1.69696   0.00000   0.00012   0.00004   0.00016   1.69712
   A89        1.55794   0.00001   0.00005   0.00006   0.00011   1.55805
   A90        2.69964  -0.00002  -0.00033  -0.00029  -0.00062   2.69902
    D1       -3.12946   0.00000   0.00006   0.00007   0.00012  -3.12933
    D2        1.02251   0.00000   0.00011   0.00008   0.00019   1.02270
    D3       -1.00736   0.00000   0.00004   0.00011   0.00015  -1.00721
    D4        1.08051   0.00000   0.00008   0.00006   0.00013   1.08064
    D5       -1.05071   0.00000   0.00013   0.00007   0.00020  -1.05051
    D6       -3.08057   0.00000   0.00006   0.00010   0.00016  -3.08042
    D7       -1.04881   0.00000   0.00010   0.00006   0.00015  -1.04865
    D8        3.10316   0.00000   0.00015   0.00007   0.00022   3.10338
    D9        1.07329   0.00000   0.00008   0.00010   0.00017   1.07347
   D10       -0.17371   0.00000  -0.00025   0.00037   0.00011  -0.17360
   D11        2.94767   0.00000  -0.00014   0.00036   0.00022   2.94789
   D12        1.95675   0.00000  -0.00025   0.00034   0.00009   1.95684
   D13       -1.20505   0.00000  -0.00014   0.00033   0.00019  -1.20486
   D14       -2.29767   0.00000  -0.00024   0.00035   0.00011  -2.29757
   D15        0.82370   0.00000  -0.00013   0.00034   0.00021   0.82391
   D16        3.11554   0.00000   0.00008  -0.00001   0.00008   3.11562
   D17       -0.01184   0.00001   0.00024   0.00009   0.00034  -0.01151
   D18       -0.00874   0.00000  -0.00001   0.00000  -0.00001  -0.00875
   D19       -3.13612   0.00001   0.00015   0.00010   0.00025  -3.13587
   D20       -3.11580   0.00000  -0.00006  -0.00003  -0.00009  -3.11589
   D21        0.02709   0.00000  -0.00005  -0.00003  -0.00008   0.02701
   D22        0.01009   0.00000   0.00003  -0.00004   0.00000   0.01008
   D23       -3.13021   0.00000   0.00004  -0.00004   0.00000  -3.13020
   D24        0.00438   0.00000  -0.00001   0.00003   0.00002   0.00440
   D25       -2.98026   0.00001   0.00023  -0.00002   0.00020  -2.98005
   D26        3.13269  -0.00001  -0.00016  -0.00006  -0.00022   3.13248
   D27        0.14806   0.00000   0.00008  -0.00012  -0.00004   0.14802
   D28       -0.00777   0.00000  -0.00004   0.00006   0.00002  -0.00775
   D29        3.12584   0.00000  -0.00001   0.00005   0.00004   3.12588
   D30        3.13252   0.00000  -0.00005   0.00006   0.00001   3.13253
   D31       -0.01705   0.00000  -0.00002   0.00005   0.00003  -0.01702
   D32        0.00210   0.00000   0.00003  -0.00006  -0.00002   0.00207
   D33        2.95353  -0.00001  -0.00025   0.00003  -0.00022   2.95332
   D34       -3.13133   0.00000   0.00000  -0.00004  -0.00004  -3.13137
   D35       -0.17989  -0.00001  -0.00028   0.00005  -0.00024  -0.18013
   D36        0.46006  -0.00001  -0.00003  -0.00030  -0.00032   0.45974
   D37        2.48846   0.00000   0.00014  -0.00017  -0.00003   2.48843
   D38       -1.07467  -0.00002  -0.00020  -0.00045  -0.00065  -1.07532
   D39       -2.47401   0.00000   0.00028  -0.00038  -0.00010  -2.47412
   D40       -0.44562   0.00001   0.00045  -0.00026   0.00019  -0.44543
   D41        2.27443  -0.00001   0.00011  -0.00054  -0.00043   2.27400
   D42       -1.07896   0.00000  -0.00009  -0.00002  -0.00011  -1.07907
   D43        1.05035   0.00000  -0.00007  -0.00003  -0.00010   1.05026
   D44        3.08051   0.00000  -0.00004  -0.00004  -0.00007   3.08043
   D45        3.13042   0.00000  -0.00009   0.00000  -0.00009   3.13032
   D46       -1.02346   0.00000  -0.00006  -0.00002  -0.00008  -1.02353
   D47        1.00670   0.00000  -0.00003  -0.00002  -0.00006   1.00664
   D48        1.05014   0.00000  -0.00009   0.00000  -0.00010   1.05004
   D49       -3.10374   0.00000  -0.00007  -0.00001  -0.00008  -3.10382
   D50       -1.07358   0.00000  -0.00004  -0.00002  -0.00006  -1.07364
   D51        0.14000   0.00000   0.00014  -0.00022  -0.00008   0.13991
   D52       -2.98791   0.00000   0.00045  -0.00032   0.00013  -2.98779
   D53       -1.98881   0.00000   0.00011  -0.00021  -0.00010  -1.98891
   D54        1.16647   0.00000   0.00042  -0.00031   0.00011   1.16658
   D55        2.26490   0.00000   0.00008  -0.00020  -0.00012   2.26477
   D56       -0.86301   0.00000   0.00039  -0.00030   0.00009  -0.86292
   D57       -3.12325   0.00000   0.00019  -0.00005   0.00014  -3.12311
   D58        0.00449   0.00000   0.00035  -0.00014   0.00021   0.00470
   D59        0.00664   0.00000  -0.00007   0.00003  -0.00004   0.00660
   D60        3.13438   0.00000   0.00009  -0.00006   0.00003   3.13442
   D61        3.12277   0.00000  -0.00014   0.00001  -0.00013   3.12265
   D62       -0.02220   0.00000  -0.00038   0.00004  -0.00034  -0.02255
   D63       -0.00816   0.00000   0.00010  -0.00006   0.00004  -0.00812
   D64        3.13005   0.00000  -0.00014  -0.00004  -0.00018   3.12987
   D65       -0.00283   0.00000   0.00002   0.00001   0.00003  -0.00280
   D66        3.01970   0.00000  -0.00016  -0.00005  -0.00021   3.01948
   D67       -3.13146   0.00000  -0.00013   0.00009  -0.00004  -3.13150
   D68       -0.10893   0.00000  -0.00032   0.00004  -0.00028  -0.10921
   D69        0.00673   0.00000  -0.00009   0.00007  -0.00002   0.00670
   D70       -3.12959   0.00000  -0.00013   0.00004  -0.00009  -3.12968
   D71       -3.13148   0.00000   0.00015   0.00005   0.00020  -3.13128
   D72        0.01539   0.00000   0.00012   0.00001   0.00013   0.01553
   D73       -0.00239   0.00000   0.00004  -0.00005  -0.00001  -0.00240
   D74       -2.99809   0.00001   0.00027   0.00002   0.00029  -2.99780
   D75        3.13380   0.00000   0.00008  -0.00002   0.00006   3.13386
   D76        0.13811   0.00001   0.00030   0.00005   0.00035   0.13846
   D77       -0.28167   0.00001   0.00001   0.00041   0.00042  -0.28125
   D78       -2.31582  -0.00001  -0.00011   0.00027   0.00016  -2.31566
   D79        1.25423   0.00001   0.00019   0.00055   0.00074   1.25497
   D80        2.70123   0.00000  -0.00023   0.00033   0.00010   2.70133
   D81        0.66708  -0.00001  -0.00035   0.00019  -0.00016   0.66692
   D82       -2.04605   0.00001  -0.00005   0.00047   0.00042  -2.04564
   D83       -1.06416   0.00000   0.00005   0.00001   0.00006  -1.06409
   D84        3.09169   0.00000   0.00006   0.00002   0.00008   3.09177
   D85        1.06396   0.00000   0.00009   0.00001   0.00010   1.06405
   D86        1.06211   0.00000   0.00004   0.00002   0.00005   1.06216
   D87       -1.06523   0.00000   0.00004   0.00003   0.00007  -1.06516
   D88       -3.09296   0.00000   0.00008   0.00001   0.00009  -3.09287
   D89        3.14046   0.00000   0.00003   0.00001   0.00005   3.14050
   D90        1.01312   0.00000   0.00004   0.00002   0.00006   1.01318
   D91       -1.01461   0.00000   0.00007   0.00000   0.00008  -1.01453
   D92       -0.00596   0.00000   0.00015  -0.00024  -0.00009  -0.00606
   D93        3.13615   0.00000   0.00024  -0.00020   0.00004   3.13619
   D94        2.12248   0.00000   0.00013  -0.00025  -0.00012   2.12236
   D95       -1.01859   0.00000   0.00023  -0.00021   0.00002  -1.01857
   D96       -2.13540   0.00000   0.00012  -0.00024  -0.00012  -2.13552
   D97        1.00671   0.00000   0.00022  -0.00020   0.00002   1.00672
   D98       -3.14016   0.00000   0.00002  -0.00002   0.00000  -3.14016
   D99        0.00193   0.00000   0.00004   0.00002   0.00007   0.00199
   D100       0.00099   0.00000  -0.00006  -0.00005  -0.00012   0.00087
   D101      -3.14011   0.00000  -0.00004  -0.00001  -0.00005  -3.14016
   D102       3.14016   0.00000  -0.00001  -0.00002  -0.00003   3.14013
   D103      -0.00700   0.00000   0.00000   0.00002   0.00002  -0.00698
   D104      -0.00103   0.00000   0.00006   0.00001   0.00007  -0.00096
   D105       3.13500   0.00000   0.00007   0.00005   0.00012   3.13512
   D106      -0.00060   0.00000   0.00005   0.00007   0.00012  -0.00048
   D107      -3.13504   0.00000   0.00034   0.00016   0.00050  -3.13454
   D108       3.14053   0.00000   0.00002   0.00004   0.00006   3.14059
   D109       0.00609   0.00000   0.00032   0.00013   0.00044   0.00654
   D110       0.00069   0.00000  -0.00003   0.00004   0.00000   0.00070
   D111       3.13551   0.00000   0.00006   0.00004   0.00010   3.13561
   D112      -3.13533   0.00000  -0.00005   0.00000  -0.00005  -3.13538
   D113      -0.00051   0.00000   0.00005   0.00000   0.00005  -0.00046
   D114      -0.00006   0.00000  -0.00001  -0.00007  -0.00008  -0.00013
   D115       3.13377   0.00000  -0.00033  -0.00016  -0.00049   3.13328
   D116      -3.13468   0.00000  -0.00010  -0.00007  -0.00018  -3.13486
   D117      -0.00085   0.00000  -0.00042  -0.00017  -0.00059  -0.00144
   D118      -1.47513   0.00000  -0.00005   0.00034   0.00029  -1.47483
   D119       1.13079   0.00000  -0.00003   0.00033   0.00029   1.13108
   D120       2.94165   0.00001   0.00014   0.00037   0.00051   2.94216
   D121       1.67531   0.00000   0.00031   0.00045   0.00076   1.67608
   D122      -2.00196   0.00000   0.00033   0.00044   0.00076  -2.00119
   D123      -0.19110   0.00001   0.00050   0.00048   0.00098  -0.19011
   D124      -0.41030   0.00001   0.00056   0.00060   0.00116  -0.40914
   D125      -2.95252   0.00001   0.00058   0.00066   0.00125  -2.95127
   D126       1.48953   0.00001   0.00037   0.00061   0.00098   1.49051
   D127       2.87555   0.00000  -0.00032  -0.00022  -0.00054   2.87502
   D128       0.33333   0.00000  -0.00029  -0.00015  -0.00045   0.33288
   D129      -1.50780   0.00000  -0.00051  -0.00021  -0.00072  -1.50852
         Item               Value     Threshold  Converged?
 Maximum Force            0.000024     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.002856     0.001800     NO 
 RMS     Displacement     0.000528     0.001200     YES
 Predicted change in Energy=-5.719520D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756964   -2.925901    3.048503
      2          6           0       -1.847051   -3.940674    2.321194
      3          6           0       -0.943230   -3.284378    1.312618
      4          6           0       -0.918757   -1.994206    0.811664
      5          7           0        0.129107   -3.932576    0.678991
      6          6           0        0.768820   -3.057498   -0.151973
      7          7           0        0.152484   -1.863289   -0.095895
      8          6           0       -1.587995    3.968625    2.839382
      9          6           0       -0.670850    4.670064    1.813069
     10          6           0       -0.054333    3.702498    0.839325
     11          6           0       -0.283957    2.353865    0.628009
     12          7           0        0.951025    4.040975   -0.080911
     13          6           0        1.308109    2.934704   -0.799028
     14          7           0        0.570232    1.886453   -0.391265
     15          6           0        5.760490    0.222896    2.232582
     16          6           0        6.000274   -0.177325    0.761351
     17          6           0        4.726420   -0.261232   -0.036038
     18          6           0        3.402025   -0.051890    0.316112
     19          7           0        4.686480   -0.600423   -1.398281
     20          6           0        3.391531   -0.593559   -1.834938
     21          7           0        2.585222   -0.261383   -0.807400
     22          1           0       -3.384492   -3.447240    3.777962
     23          1           0       -3.428535   -2.412585    2.348891
     24          1           0       -2.167370   -2.176775    3.590788
     25          1           0       -2.467967   -4.698171    1.821550
     26          1           0       -1.235292   -4.477755    3.059970
     27          1           0       -1.577863   -1.176724    1.051408
     28          1           0        0.387549   -4.904297    0.817593
     29          1           0        1.634548   -3.301692   -0.745094
     30          1           0       -2.433132    3.469385    2.349121
     31          1           0       -2.003201    4.707823    3.531337
     32          1           0       -1.034274    3.231071    3.432970
     33          1           0       -1.247412    5.428010    1.263461
     34          1           0        0.126437    5.209916    2.343662
     35          1           0       -0.981349    1.712241    1.140442
     36          1           0        1.348748    4.967644   -0.196442
     37          1           0        2.067285    2.922175   -1.563949
     38          1           0        5.292384    1.212007    2.309318
     39          1           0        5.127704   -0.508358    2.750382
     40          1           0        6.715538    0.267856    2.764991
     41          1           0        6.515467   -1.148212    0.726203
     42          1           0        6.677092    0.549960    0.289858
     43          1           0        3.000965    0.227425    1.275758
     44          1           0        5.496665   -0.813005   -1.971643
     45          1           0        3.088407   -0.815185   -2.846175
     46          8           0       -1.233915    0.084795   -1.597092
     47          1           0       -1.782370   -0.687204   -1.836843
     48          1           0       -1.614948    0.930601   -1.902692
     49         29           0        0.614412   -0.059728   -0.766369
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544890   0.000000
     3  C    2.536027   1.504939   0.000000
     4  C    3.041465   2.632327   1.384231   0.000000
     5  N    3.867478   2.569454   1.404119   2.207464   0.000000
     6  C    4.763561   3.706660   2.264424   2.215197   1.365831
     7  N    4.413760   3.762444   2.281227   1.410093   2.209739
     8  C    6.996050   7.930487   7.439945   6.333631   8.369271
     9  C    7.973510   8.705541   7.974822   6.743647   8.713867
    10  C    7.491353   7.989233   7.059078   5.761982   7.638960
    11  C    6.312725   6.703086   5.717789   4.398003   6.300203
    12  N    8.489981   8.792385   7.693563   6.380923   8.051739
    13  C    8.104012   8.183009   6.942950   5.643351   7.122788
    14  N    6.786824   6.867029   5.650776   4.327082   5.933054
    15  C    9.117438   8.672822   7.621494   7.179616   7.168965
    16  C    9.459120   8.841742   7.626920   7.153780   6.969884
    17  C    8.521496   7.893373   6.565304   5.965720   5.926661
    18  C    7.325234   6.833432   5.506655   4.763121   5.089538
    19  N    8.977004   8.226712   6.800458   6.184268   6.015642
    20  C    8.190958   7.477923   5.994811   5.248323   5.302101
    21  N    7.106800   6.555175   5.107147   4.231066   4.660420
    22  H    1.094393   2.174714   3.473357   4.121903   4.710048
    23  H    1.097251   2.199299   2.830305   2.972725   4.213758
    24  H    1.096761   2.196774   2.813425   3.052196   4.103073
    25  H    2.174828   1.099538   2.140711   3.275873   2.938770
    26  H    2.173446   1.099316   2.136045   3.364979   2.797832
    27  H    2.904874   3.053561   2.216573   1.077114   3.262999
    28  H    4.333471   2.860563   2.154103   3.189842   1.015009
    29  H    5.815322   4.683156   3.298396   3.263798   2.166191
    30  H    6.441560   7.433253   6.993387   5.874346   8.008959
    31  H    7.686028   8.734147   8.361909   7.313675   9.345539
    32  H    6.404981   7.302778   6.852390   5.847060   7.762454
    33  H    8.674846   9.447253   8.717834   7.443213   9.479292
    34  H    8.660388   9.361007   8.623240   7.439007   9.292808
    35  H    5.320326   5.839440   4.999730   3.721527   5.771483
    36  H    9.470723   9.793351   8.696337   7.390887   9.025952
    37  H    8.874012   8.804263   7.473897   6.223407   7.468261
    38  H    9.080786   8.804646   7.752017   7.148499   7.468877
    39  H    8.252355   7.785383   6.828593   6.521200   6.403272
    40  H   10.000438   9.551262   8.566474   8.198468   8.085549
    41  H    9.722717   8.959550   7.780697   7.482693   6.967101
    42  H   10.425601   9.846478   8.591711   8.027577   7.944851
    43  H    6.799989   6.478367   5.281174   4.529377   5.090119
    44  H    9.888812   9.063163   7.639785   7.092227   6.750427
    45  H    8.565670   7.799302   6.296552   5.552228   5.558990
    46  O    5.741562   5.650955   4.461192   3.197449   4.814317
    47  H    5.461521   5.280011   4.167562   3.077121   4.529415
    48  H    6.378962   6.451698   5.343732   4.050545   5.775579
    49  Cu   5.842463   5.536567   4.140870   2.929676   4.162155
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.345046   0.000000
     8  C    7.991820   6.756947   0.000000
     9  C    8.102423   6.856145   1.544827   0.000000
    10  C    6.881700   5.647601   2.534398   1.504810   0.000000
    11  C    5.567725   4.301035   3.032843   2.630367   1.384266
    12  N    7.101166   5.958038   3.870396   2.571651   1.404331
    13  C    6.051115   4.985037   4.763868   3.708207   2.264941
    14  N    4.953720   3.784484   4.408000   3.761365   2.280889
    15  C    6.431474   6.420569   8.270364   7.830417   6.918162
    16  C    6.041330   6.146054   8.893196   8.313073   7.191479
    17  C    4.847179   4.846757   8.125981   7.541048   6.271604
    18  C    4.023252   3.743051   6.887070   6.412959   5.129873
    19  N    4.789423   4.883458   8.843247   8.172624   6.782132
    20  C    3.972654   3.889460   8.213310   7.583971   6.122235
    21  N    3.398111   2.998425   6.971924   6.464367   5.038979
    22  H    5.731168   5.479587   7.687873   8.781531   8.416906
    23  H    4.928287   4.370630   6.659430   7.619439   7.145507
    24  H    4.837886   4.367108   6.218217   7.230426   6.826517
    25  H    4.130785   4.310443   8.770615   9.539053   8.795547
    26  H    4.043534   4.326759   8.456618   9.249646   8.558182
    27  H    3.239190   2.186727   5.447161   5.965545   5.115948
    28  H    2.120399   3.183935   9.312311   9.683985   8.618158
    29  H    1.077455   2.164942   8.723001   8.683775   7.377084
    30  H    7.688184   6.411000   1.097203   2.198777   2.827103
    31  H    9.030564   7.809181   1.094354   2.174634   3.472131
    32  H    7.459830   6.309816   1.096785   2.197011   2.812387
    33  H    8.835863   7.547886   2.174702   1.099534   2.140261
    34  H    8.659733   7.482135   2.173895   1.099380   2.137292
    35  H    5.242503   3.949497   2.888890   3.049189   2.216112
    36  H    8.046191   6.935618   4.340360   2.864517   2.154540
    37  H    6.279824   5.359320   5.817684   4.685802   3.299377
    38  H    6.689489   6.454538   7.430983   6.911192   6.078717
    39  H    5.824229   5.889816   8.071673   7.830570   6.945283
    40  H    7.411486   7.469948   9.091197   8.651261   7.831737
    41  H    6.118866   6.455597   9.813951   9.310035   8.167279
    42  H    6.936617   6.967287   9.300484   8.560822   7.453354
    43  H    4.220380   3.790298   6.123728   5.788607   4.647736
    44  H    5.540891   5.760364   9.808280   9.078895   7.687970
    45  H    4.203234   4.157186   8.779472   8.119638   6.623381
    46  O    3.996664   2.823247   5.906930   5.742032   4.518332
    47  H    3.868546   2.856175   6.601637   6.577055   5.423788
    48  H    4.965108   3.767513   5.631837   5.355538   4.199713
    49  Cu   3.063976   1.978823   5.837779   5.538622   4.144854
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207733   0.000000
    13  C    2.215509   1.366395   0.000000
    14  N    1.409621   2.209816   1.345200   0.000000
    15  C    6.606893   6.562084   6.030611   6.049031   0.000000
    16  C    6.776154   6.633127   5.842595   5.922251   1.543436
    17  C    5.690657   5.724038   4.741415   4.691763   2.539748
    18  C    4.412641   4.787126   3.814153   3.503799   3.051347
    19  N    6.126901   6.101775   4.926420   4.913464   3.874857
    20  C    5.316261   5.523729   4.226393   4.024224   4.777372
    21  N    4.139096   4.659257   3.441811   2.974316   4.422482
    22  H    7.293034   9.474226   9.148691   7.840317   9.974407
    23  H    5.963963   8.169022   7.806324   6.479222   9.560203
    24  H    5.731667   7.865505   7.581336   6.313559   8.393695
    25  H    7.478346   9.575047   8.909936   7.581851   9.596528
    26  H    7.313721   9.338837   8.735290   7.461506   8.468864
    27  H    3.783982   5.907774   5.353203   4.009821   7.563434
    28  H    7.291624   9.007924   8.056725   6.899926   7.560344
    29  H    6.127919   7.404262   6.245166   5.307994   6.189723
    30  H    2.970785   4.205268   4.918700   4.362978   8.814120
    31  H    4.114150   4.713860   5.732433   5.474440   9.059594
    32  H    3.033195   4.116396   4.846070   4.359726   7.527209
    33  H    3.283658   2.926487   4.123241   4.310983   8.783114
    34  H    3.356920   2.815124   4.055791   4.326914   7.524976
    35  H    1.077323   3.263246   3.239997   2.187208   6.990230
    36  H    3.190185   1.015011   2.120756   3.183988   6.919267
    37  H    3.264352   2.167291   1.077780   2.165428   5.944706
    38  H    5.935168   5.706457   5.338909   5.481491   1.096975
    39  H    6.479418   6.793916   6.248383   6.031220   1.096936
    40  H    7.609931   7.454207   7.003899   7.095533   1.094348
    41  H    7.648945   7.651282   6.790664   6.767846   2.172350
    42  H    7.198932   6.716584   5.974835   6.288393   2.172857
    43  H    3.966364   4.537176   3.807868   3.382277   2.920704
    44  H    7.085397   6.913670   5.741459   5.835616   4.337995
    45  H    5.786680   5.983090   4.628384   4.434708   5.831931
    46  O    3.316953   4.766983   3.901381   2.820450   7.975411
    47  H    4.191520   5.736760   4.873021   3.774671   8.618772
    48  H    3.194004   4.424649   3.711975   2.823663   8.485189
    49  Cu   2.928616   4.171202   3.073907   1.982492   5.962861
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505182   0.000000
    18  C    2.639103   1.386310   0.000000
    19  N    2.563020   1.404404   2.211302   0.000000
    20  C    3.703985   2.264600   2.218227   1.366606   0.000000
    21  N    3.759072   2.275902   1.404754   2.208930   1.347704
    22  H   10.385862   9.512315   8.340841  10.001923   9.250007
    23  H    9.819323   8.764673   7.507438   9.120236   8.205277
    24  H    8.872087   8.021690   6.801236   8.622700   7.927575
    25  H    9.657803   8.654263   7.636169   8.851269   8.034391
    26  H    8.725294   7.931351   6.972930   8.365231   7.775254
    27  H    7.649254   6.462557   5.158022   6.750932   5.776326
    28  H    7.338263   6.411906   5.734492   6.474121   5.885769
    29  H    5.575895   4.393953   3.848551   4.127687   3.407158
    30  H    9.324261   8.418175   7.112071   9.016387   8.242606
    31  H    9.777173   9.094255   7.887269   9.860550   9.273871
    32  H    8.260725   7.577321   6.338248   8.411204   7.871873
    33  H    9.176102   8.351218   7.248726   8.867804   8.208480
    34  H    8.125763   7.533676   6.521276   8.279865   7.861416
    35  H    7.242737   6.152831   4.796421   6.627052   5.769894
    36  H    7.001769   6.227001   5.447419   6.602139   6.146919
    37  H    5.521080   4.420362   3.763141   4.392759   3.766624
    38  H    2.197170   2.826915   3.023865   4.171128   4.903894
    39  H    2.197091   2.825993   3.018609   4.173075   4.903745
    40  H    2.173560   3.475958   4.132628   4.712092   5.740244
    41  H    1.099673   2.137389   3.326201   2.856343   4.077507
    42  H    1.099697   2.137607   3.330011   2.852320   4.076433
    43  H    3.069900   2.221888   1.076933   3.267533   3.240830
    44  H    2.850783   2.155064   3.193844   1.015054   2.120952
    45  H    4.679752   3.299518   3.268185   2.167109   1.078704
    46  O    7.613439   6.171080   5.017069   5.963232   4.680970
    47  H    8.220713   6.766734   5.649495   6.484280   5.174748
    48  H    8.143477   6.716979   5.573006   6.504342   5.233783
    49  Cu   5.599577   4.181220   2.990421   4.156128   3.023111
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.173905   0.000000
    23  H    7.124263   1.764850   0.000000
    24  H    6.752772   1.769322   1.785624   0.000000
    25  H    7.220193   2.496478   2.534696   3.094835   0.000000
    26  H    6.879729   2.489285   3.095299   2.538710   1.761180
    27  H    4.650193   3.981615   2.576006   2.792145   3.712950
    28  H    5.387672   5.011496   4.807909   4.653772   3.033873
    29  H    3.186085   6.757957   5.999838   5.875363   5.036709
    30  H    7.004722   7.126456   5.965602   5.787184   8.184652
    31  H    8.035626   8.274892   7.357307   6.886811   9.571421
    32  H    6.578657   7.088186   6.225638   5.527532   8.217362
    33  H    7.165664   9.468890   8.210383   8.005968  10.214732
    34  H    6.775687   9.451465   8.410730   7.834544  10.255424
    35  H    4.517712   6.273105   4.946035   4.747135   6.615688
    36  H    5.407852  10.440772   9.152537   8.817534  10.586197
    37  H    3.312955   9.941194   8.600815   8.396601   9.492091
    38  H    4.383325   9.957594   9.444240   8.293006   9.766840
    39  H    4.379843   9.063687   8.774765   7.530471   8.724189
    40  H    5.486491  10.809193  10.500482   9.250093  10.482761
    41  H    4.311059  10.611690  10.154552   9.200840   9.721321
    42  H    4.313427  11.374531  10.730331   9.826278  10.654627
    43  H    2.179753   7.780634   7.032762   6.152336   7.380285
    44  H    3.183748  10.902849  10.044146   9.567547   9.639408
    45  H    2.171749   9.628360   8.485925   8.420903   8.230341
    46  O    3.915260   6.781701   5.159850   5.735865   6.007226
    47  H    4.507431   6.458377   4.817382   5.641474   5.471904
    48  H    4.501324   7.386922   5.704556   6.335557   6.802992
    49  Cu   1.981525   6.936672   5.620160   5.586145   6.141135
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.879238   0.000000
    28  H    2.800679   4.220463   0.000000
    29  H    4.908932   4.249999   2.562292   0.000000
    30  H    8.068282   4.899171   8.967740   8.483376   0.000000
    31  H    9.229665   6.399910  10.270002   9.781278   1.765277
    32  H    7.720462   5.039442   8.662908   8.200964   1.785588
    33  H   10.067361   6.616394  10.470360   9.409977   2.533929
    34  H    9.809096   6.735260  10.232026   9.179448   3.095298
    35  H    6.485763   2.951249   6.764369   5.961349   2.579948
    36  H   10.319740   6.919207   9.970325   8.292443   4.798675
    37  H    9.329877   6.076855   8.351462   6.292401   5.988764
    38  H    8.691802   7.381644   7.980716   6.563739   8.048660
    39  H    7.505975   6.949665   6.747519   5.676548   8.552759
    40  H    9.264099   8.590906   8.401605   7.132940   9.701592
    41  H    8.752518   8.099911   7.188039   5.534036  10.199680
    42  H    9.775339   8.467920   8.341809   6.429121   9.785693
    43  H    6.577842   4.794542   5.777061   4.290175   6.418086
    44  H    9.168793   7.701953   7.114884   4.755411   9.994476
    45  H    8.184823   6.090642   6.118714   3.565243   8.708388
    46  O    6.519593   2.953690   5.775022   4.519101   5.335370
    47  H    6.216618   2.936570   5.434928   4.438782   5.934898
    48  H    7.349998   3.628898   6.742105   5.459996   5.019239
    49  Cu   6.130353   3.059094   5.101984   3.398743   5.607891
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768980   0.000000
    33  H    2.496628   3.094953   0.000000
    34  H    2.489584   2.539619   1.761210   0.000000
    35  H    3.966619   2.750514   3.727312   3.861173   0.000000
    36  H    5.019901   4.676227   3.013851   2.829287   4.220694
    37  H    6.761607   5.889336   5.025999   4.926466   4.251099
    38  H    8.181664   6.735415   7.850950   6.532339   6.401268
    39  H    8.869512   7.240112   8.837052   7.607676   6.696529
    40  H    9.814122   8.323847   9.606786   8.247285   7.997967
    41  H   10.711192   9.138013  10.188112   9.157601   8.034677
    42  H   10.155910   8.748296   9.356336   8.297251   7.792696
    43  H    7.085428   5.473446   6.715276   5.850516   4.252272
    44  H   10.817131   9.392420   9.741598   9.150780   7.617520
    45  H    9.853971   8.532077   8.640944   8.485842   6.232488
    46  O    6.947300   5.936365   6.060767   6.606585   3.194756
    47  H    7.613964   6.609346   6.877056   7.476376   3.906814
    48  H    6.629240   5.839403   5.512376   6.275068   3.205164
    49  Cu   6.931935   5.584082   6.140184   6.138368   3.053237
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563262   0.000000
    38  H    5.994656   5.322419   0.000000
    39  H    7.276735   6.304616   1.783624   0.000000
    40  H    7.724022   6.884140   1.767605   1.767467   0.000000
    41  H    8.059153   6.449742   3.093997   2.536257   2.490368
    42  H    6.938564   5.505845   2.536522   3.094321   2.491454
    43  H    5.231335   4.024596   2.699676   2.690522   4.002187
    44  H    7.332971   5.087086   4.740152   4.746205   5.008954
    45  H    6.594589   4.081012   5.962058   5.964421   6.768622
    46  O    5.698612   4.353131   7.689163   7.728037   9.069459
    47  H    6.668742   5.284121   8.417232   8.296007   9.710996
    48  H    5.290793   4.199994   8.095150   8.317755   9.572016
    49  Cu   5.112586   3.411557   5.741131   5.739217   7.057022
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760770   0.000000
    43  H    3.813936   3.819677   0.000000
    44  H    2.903222   2.892312   4.225710   0.000000
    45  H    4.961606   4.957518   4.252647   2.562132   0.000000
    46  O    8.183577   8.146226   5.119358   6.800518   4.588315
    47  H    8.696886   8.809990   5.779717   7.281370   4.975901
    48  H    8.794100   8.585458   5.648332   7.322565   5.104848
    49  Cu   6.183447   6.184127   3.154104   5.084930   3.319180
                   46         47         48         49
    46  O    0.000000
    47  H    0.976865   0.000000
    48  H    0.976712   1.627778   0.000000
    49  Cu   2.031576   2.698926   2.691102   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.088820    1.150573    1.710997
      2          6           0       -5.116632   -0.317371    1.230319
      3          6           0       -3.871955   -0.700196    0.475955
      4          6           0       -2.822912    0.065330   -0.003185
      5          7           0       -3.539130   -2.018701    0.126210
      6          6           0       -2.336521   -2.032830   -0.521112
      7          7           0       -1.871784   -0.774383   -0.618487
      8          6           0        0.785881    4.948596    1.798258
      9          6           0        2.075482    4.583630    1.030001
     10          6           0        1.931046    3.312186    0.238153
     11          6           0        0.823440    2.524218   -0.023585
     12          7           0        2.993762    2.657726   -0.405634
     13          6           0        2.534268    1.523672   -1.013765
     14          7           0        1.210582    1.413788   -0.800822
     15          6           0        2.954355   -2.938103    3.021623
     16          6           0        3.063260   -3.646863    1.654878
     17          6           0        2.298808   -2.939935    0.567938
     18          6           0        1.524737   -1.789955    0.582633
     19          7           0        2.250808   -3.388146   -0.762158
     20          6           0        1.478979   -2.539301   -1.504690
     21          7           0        1.022381   -1.553106   -0.707667
     22          1           0       -6.006204    1.377189    2.263038
     23          1           0       -5.034940    1.850253    0.867491
     24          1           0       -4.241377    1.335840    2.382116
     25          1           0       -5.997921   -0.478243    0.592797
     26          1           0       -5.233801   -0.983399    2.097022
     27          1           0       -2.694125    1.132425    0.066796
     28          1           0       -4.107614   -2.835973    0.324039
     29          1           0       -1.848828   -2.923049   -0.882462
     30          1           0       -0.054126    5.124217    1.114592
     31          1           0        0.941535    5.870743    2.366615
     32          1           0        0.507402    4.161857    2.509897
     33          1           0        2.346619    5.408440    0.355355
     34          1           0        2.907220    4.476946    1.740962
     35          1           0       -0.192007    2.679838    0.300876
     36          1           0        3.955889    2.980792   -0.419289
     37          1           0        3.151198    0.835184   -1.567831
     38          1           0        3.362025   -1.920512    2.980777
     39          1           0        1.914468   -2.888279    3.367196
     40          1           0        3.525222   -3.492123    3.773134
     41          1           0        2.692949   -4.678146    1.747645
     42          1           0        4.121383   -3.722375    1.365039
     43          1           0        1.306568   -1.140830    1.413792
     44          1           0        2.722001   -4.213769   -1.118050
     45          1           0        1.286057   -2.656591   -2.559501
     46          8           0       -1.097421    1.261408   -2.414773
     47          1           0       -1.985276    1.086164   -2.782562
     48          1           0       -0.674112    2.050540   -2.804705
     49         29           0       -0.129575   -0.003812   -1.153903
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1928329      0.1767220      0.1186462
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2226.2950624749 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13240 LenP2D=   52002.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.49D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000007    0.000035   -0.000161 Ang=   0.02 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.59085205     A.U. after   10 cycles
            NFock= 10  Conv=0.42D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13240 LenP2D=   52002.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000003096   -0.000000034   -0.000001552
      3        6          -0.000002459   -0.000007397    0.000010494
      4        6           0.000009482   -0.000000731   -0.000011063
      5        7           0.000006631    0.000003200   -0.000012022
      6        6           0.000014041   -0.000003648    0.000013801
      7        7          -0.000043515    0.000013294   -0.000001099
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000007955   -0.000007930    0.000005752
     10        6           0.000020004    0.000014139   -0.000000587
     11        6          -0.000006375   -0.000007807   -0.000001235
     12        7          -0.000011112   -0.000012911    0.000007951
     13        6           0.000017213   -0.000005750    0.000001629
     14        7          -0.000018560    0.000008502   -0.000014887
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000009691   -0.000003602   -0.000004648
     17        6          -0.000011693   -0.000003156    0.000023508
     18        6           0.000010822    0.000006920    0.000001754
     19        7          -0.000012059    0.000001099   -0.000019096
     20        6           0.000016124   -0.000000365    0.000005263
     21        7           0.000000625   -0.000004941   -0.000024987
     22        1           0.000003839   -0.000000675    0.000002117
     23        1           0.000003228   -0.000002449   -0.000002136
     24        1          -0.000000616   -0.000000077    0.000003800
     25        1          -0.000000588    0.000002389    0.000000262
     26        1          -0.000000190   -0.000000650   -0.000000967
     27        1          -0.000003031   -0.000003451    0.000005602
     28        1           0.000000388   -0.000000447    0.000000851
     29        1          -0.000003768   -0.000001192   -0.000006010
     30        1          -0.000001283    0.000002614   -0.000000352
     31        1          -0.000002332    0.000000135   -0.000000528
     32        1          -0.000000295    0.000002193   -0.000001101
     33        1          -0.000000293    0.000003036   -0.000001431
     34        1          -0.000002552    0.000000073    0.000000300
     35        1           0.000003158    0.000002918    0.000006918
     36        1           0.000002085   -0.000001722   -0.000002504
     37        1          -0.000003634    0.000002486   -0.000004112
     38        1           0.000001467    0.000000325   -0.000000482
     39        1           0.000000898    0.000000166   -0.000000938
     40        1          -0.000000020    0.000001096    0.000001938
     41        1          -0.000000477    0.000001519   -0.000000584
     42        1          -0.000002765    0.000001247    0.000001421
     43        1           0.000000568   -0.000000919    0.000000549
     44        1           0.000001042    0.000000481    0.000002514
     45        1          -0.000003547    0.000000690    0.000000129
     46        8           0.000014930   -0.000002776   -0.000017029
     47        1          -0.000002015   -0.000005227    0.000006129
     48        1          -0.000000822   -0.000001026    0.000001625
     49       29           0.000006616    0.000007879    0.000029175
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000043515 RMS     0.000008088

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000022551 RMS     0.000004223
 Search for a local minimum.
 Step number  34 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   22   23   24   25   26
                                                     27   28   29   30   31
                                                     32   33   34
 DE= -1.46D-07 DEPred=-5.72D-08 R= 2.56D+00
 Trust test= 2.56D+00 RLast= 3.54D-03 DXMaxT set to 2.41D+00
 ITU=  0  0  0  0  0  1  1  1  1  1  1  0  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00102   0.00137   0.00201   0.00233   0.00243
     Eigenvalues ---    0.00255   0.00307   0.00510   0.00790   0.01024
     Eigenvalues ---    0.01313   0.01436   0.01542   0.01611   0.01738
     Eigenvalues ---    0.01816   0.01858   0.01869   0.01940   0.02013
     Eigenvalues ---    0.02034   0.02157   0.02216   0.02273   0.02327
     Eigenvalues ---    0.03217   0.03523   0.03670   0.03961   0.04062
     Eigenvalues ---    0.04204   0.04399   0.04700   0.04872   0.05134
     Eigenvalues ---    0.05273   0.05311   0.05323   0.05367   0.05380
     Eigenvalues ---    0.05426   0.05544   0.05587   0.05614   0.05647
     Eigenvalues ---    0.07512   0.08390   0.09270   0.09405   0.09433
     Eigenvalues ---    0.09504   0.11023   0.12651   0.12944   0.12983
     Eigenvalues ---    0.13548   0.13674   0.13887   0.14814   0.15383
     Eigenvalues ---    0.15880   0.15995   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16003   0.16006   0.16012   0.16020
     Eigenvalues ---    0.16022   0.16032   0.16073   0.16097   0.16150
     Eigenvalues ---    0.16163   0.16299   0.17109   0.21624   0.22178
     Eigenvalues ---    0.22690   0.22803   0.23029   0.23421   0.23562
     Eigenvalues ---    0.23661   0.24423   0.24684   0.24778   0.25702
     Eigenvalues ---    0.27260   0.27366   0.28102   0.30760   0.31914
     Eigenvalues ---    0.32281   0.32362   0.33694   0.33729   0.33780
     Eigenvalues ---    0.33883   0.33896   0.33974   0.34028   0.34035
     Eigenvalues ---    0.34076   0.34103   0.34180   0.34260   0.34288
     Eigenvalues ---    0.34452   0.34481   0.36142   0.36226   0.36337
     Eigenvalues ---    0.36348   0.36371   0.36429   0.39371   0.39439
     Eigenvalues ---    0.40723   0.42612   0.42993   0.43037   0.45394
     Eigenvalues ---    0.45422   0.45540   0.45580   0.46136   0.47031
     Eigenvalues ---    0.47652   0.49380   0.49763   0.49911   0.54159
     Eigenvalues ---    0.54550   0.54753   0.623921000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    34   33   32   31   30
 RFO step:  Lambda=-1.31135270D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.67700   -0.48901   -0.40937    0.17692    0.04446
 Iteration  1 RMS(Cart)=  0.00054144 RMS(Int)=  0.00000011
 Iteration  2 RMS(Cart)=  0.00000016 RMS(Int)=  0.00000003
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20991   0.00001   0.00000   0.00000   0.00000  -5.20991
    Y1       -5.52915  -0.00001   0.00000   0.00000   0.00000  -5.52915
    Z1        5.76084   0.00000   0.00000   0.00000   0.00000   5.76084
    X8       -3.00087   0.00000   0.00000   0.00000   0.00000  -3.00087
    Y8        7.49961   0.00000   0.00000   0.00000   0.00000   7.49961
    Z8        5.36566   0.00000   0.00000   0.00000   0.00000   5.36566
   X15       10.88575   0.00000   0.00000   0.00000   0.00000  10.88575
   Y15        0.42121   0.00000   0.00000   0.00000   0.00000   0.42121
   Z15        4.21897   0.00000   0.00000   0.00000   0.00000   4.21897
    R1        2.91942   0.00000  -0.00001   0.00001   0.00000   2.91942
    R2        2.06810   0.00000   0.00000   0.00000   0.00000   2.06810
    R3        2.07350   0.00000   0.00000   0.00000   0.00000   2.07350
    R4        2.07258   0.00000   0.00000   0.00000   0.00000   2.07258
    R5        2.84392  -0.00001   0.00000  -0.00002  -0.00002   2.84390
    R6        2.07783   0.00000   0.00000   0.00000   0.00000   2.07783
    R7        2.07741   0.00000   0.00000   0.00000   0.00000   2.07741
    R8        2.61582   0.00000  -0.00002   0.00001  -0.00001   2.61581
    R9        2.65340   0.00001   0.00005   0.00000   0.00004   2.65344
   R10        2.66469  -0.00001   0.00001  -0.00002  -0.00001   2.66468
   R11        2.03545   0.00000   0.00001   0.00000   0.00001   2.03546
   R12        2.58105  -0.00001  -0.00001  -0.00002  -0.00002   2.58102
   R13        1.91809   0.00000  -0.00001   0.00000   0.00000   1.91809
   R14        2.54177   0.00001   0.00000   0.00001   0.00002   2.54179
   R15        2.03609   0.00000   0.00000   0.00000   0.00000   2.03610
   R16        3.73943   0.00000   0.00005  -0.00004   0.00001   3.73945
   R17        2.91930   0.00000   0.00001  -0.00002  -0.00001   2.91929
   R18        2.07341   0.00000   0.00000   0.00000   0.00000   2.07341
   R19        2.06803   0.00000   0.00000   0.00000   0.00000   2.06804
   R20        2.07262   0.00000   0.00000   0.00000   0.00000   2.07262
   R21        2.84368   0.00000   0.00000   0.00000   0.00000   2.84368
   R22        2.07782   0.00000  -0.00001   0.00001   0.00000   2.07782
   R23        2.07753   0.00000   0.00001   0.00000   0.00000   2.07753
   R24        2.61588   0.00000   0.00000  -0.00001   0.00000   2.61588
   R25        2.65380  -0.00001   0.00004  -0.00001   0.00002   2.65382
   R26        2.66380   0.00000  -0.00002   0.00002  -0.00001   2.66379
   R27        2.03585   0.00000   0.00000   0.00000   0.00000   2.03585
   R28        2.58211   0.00000   0.00000  -0.00001  -0.00001   2.58210
   R29        1.91809   0.00000   0.00000   0.00000   0.00000   1.91809
   R30        2.54206   0.00000   0.00001   0.00000   0.00001   2.54207
   R31        2.03671   0.00000   0.00000   0.00000   0.00000   2.03671
   R32        3.74637   0.00000   0.00004  -0.00005  -0.00001   3.74636
   R33        2.91667   0.00000  -0.00002   0.00001  -0.00001   2.91666
   R34        2.07298   0.00000   0.00000   0.00000   0.00000   2.07298
   R35        2.07291   0.00000   0.00001   0.00000   0.00000   2.07291
   R36        2.06802   0.00000   0.00000   0.00000   0.00000   2.06802
   R37        2.84438   0.00000   0.00000   0.00001   0.00001   2.84439
   R38        2.07808   0.00000   0.00000   0.00000   0.00000   2.07808
   R39        2.07813   0.00000   0.00000   0.00000   0.00000   2.07813
   R40        2.61975  -0.00001   0.00001  -0.00001  -0.00001   2.61974
   R41        2.65394   0.00001  -0.00002   0.00002   0.00000   2.65394
   R42        2.65460   0.00001   0.00001   0.00001   0.00002   2.65462
   R43        2.03511   0.00000   0.00000   0.00000   0.00000   2.03511
   R44        2.58251  -0.00001   0.00000  -0.00001  -0.00001   2.58250
   R45        1.91817   0.00000   0.00000   0.00000   0.00000   1.91817
   R46        2.54679   0.00000   0.00001  -0.00001   0.00000   2.54679
   R47        2.03846   0.00000   0.00000   0.00000   0.00000   2.03846
   R48        3.74454   0.00001   0.00001   0.00003   0.00004   3.74458
   R49        1.84601   0.00000  -0.00005   0.00002  -0.00003   1.84597
   R50        1.84572   0.00000   0.00000   0.00000   0.00000   1.84571
   R51        3.83912  -0.00001  -0.00021   0.00006  -0.00014   3.83898
    A1        1.91624   0.00000   0.00003  -0.00003   0.00000   1.91624
    A2        1.94723  -0.00001  -0.00001   0.00000  -0.00001   1.94721
    A3        1.94422   0.00000  -0.00002   0.00002  -0.00001   1.94422
    A4        1.87224   0.00000  -0.00001   0.00002   0.00001   1.87224
    A5        1.87975   0.00000   0.00001  -0.00002  -0.00001   1.87974
    A6        1.90154   0.00000   0.00001   0.00001   0.00001   1.90155
    A7        1.96360  -0.00001  -0.00001  -0.00001  -0.00002   1.96358
    A8        1.91118   0.00000   0.00000  -0.00001  -0.00001   1.91118
    A9        1.90953   0.00000   0.00001   0.00002   0.00003   1.90956
   A10        1.91245   0.00000  -0.00005   0.00001  -0.00004   1.91241
   A11        1.90628   0.00000   0.00004  -0.00001   0.00002   1.90630
   A12        1.85777   0.00000   0.00002   0.00000   0.00002   1.85779
   A13        2.29111  -0.00001   0.00007  -0.00004   0.00003   2.29113
   A14        2.16490   0.00001  -0.00006   0.00002  -0.00004   2.16486
   A15        1.82705   0.00000   0.00000   0.00002   0.00002   1.82707
   A16        1.91016   0.00000   0.00001  -0.00002  -0.00001   1.91015
   A17        2.23447  -0.00001   0.00001  -0.00002  -0.00001   2.23446
   A18        2.13846   0.00001  -0.00003   0.00005   0.00002   2.13848
   A19        1.91397   0.00000  -0.00002  -0.00001  -0.00003   1.91394
   A20        2.18314   0.00000  -0.00001   0.00001   0.00000   2.18314
   A21        2.18608   0.00000   0.00003   0.00000   0.00003   2.18611
   A22        1.90589   0.00000   0.00002   0.00000   0.00002   1.90591
   A23        2.17249   0.00000   0.00000   0.00000   0.00000   2.17249
   A24        2.20478   0.00000  -0.00002   0.00000  -0.00002   2.20476
   A25        1.86765   0.00000  -0.00001   0.00001   0.00000   1.86765
   A26        2.07149   0.00002   0.00011   0.00006   0.00017   2.07165
   A27        2.32970  -0.00002  -0.00014  -0.00007  -0.00021   2.32949
   A28        1.94663   0.00000  -0.00001  -0.00001  -0.00002   1.94661
   A29        1.91624   0.00000  -0.00001   0.00000   0.00000   1.91624
   A30        1.94461   0.00000  -0.00001   0.00001   0.00000   1.94460
   A31        1.87300   0.00000  -0.00001   0.00000  -0.00001   1.87299
   A32        1.90151   0.00000   0.00003   0.00000   0.00003   1.90154
   A33        1.87924   0.00000   0.00001   0.00000   0.00001   1.87924
   A34        1.96187   0.00000   0.00003  -0.00001   0.00003   1.96189
   A35        1.91109   0.00000  -0.00001   0.00000  -0.00001   1.91109
   A36        1.91015   0.00000  -0.00003   0.00001  -0.00002   1.91013
   A37        1.91199   0.00000  -0.00001  -0.00001  -0.00002   1.91197
   A38        1.90808   0.00000  -0.00002   0.00002   0.00000   1.90808
   A39        1.85775   0.00000   0.00003  -0.00001   0.00002   1.85776
   A40        2.28796  -0.00001   0.00003  -0.00003  -0.00001   2.28796
   A41        2.16803   0.00002  -0.00002   0.00003   0.00001   2.16804
   A42        1.82713   0.00000  -0.00001   0.00000   0.00000   1.82713
   A43        1.91019   0.00000   0.00002  -0.00003   0.00000   1.91019
   A44        2.23320   0.00000   0.00003  -0.00003   0.00000   2.23320
   A45        2.13971   0.00001  -0.00005   0.00005   0.00000   2.13972
   A46        1.91382   0.00001  -0.00002   0.00003   0.00001   1.91383
   A47        2.18358   0.00000  -0.00002   0.00001   0.00000   2.18358
   A48        2.18577  -0.00001   0.00004  -0.00004   0.00000   2.18577
   A49        1.90524  -0.00001   0.00003  -0.00004  -0.00001   1.90524
   A50        2.17303   0.00000   0.00002   0.00000   0.00002   2.17305
   A51        2.20489   0.00000  -0.00004   0.00004  -0.00001   2.20489
   A52        1.86835   0.00000  -0.00002   0.00003   0.00001   1.86836
   A53        2.06671   0.00000   0.00001  -0.00001   0.00000   2.06671
   A54        2.33978  -0.00001  -0.00003  -0.00003  -0.00005   2.33972
   A55        1.94634   0.00000   0.00001  -0.00001   0.00000   1.94634
   A56        1.94628   0.00000   0.00000   0.00000   0.00000   1.94627
   A57        1.91646   0.00000   0.00000   0.00001   0.00001   1.91647
   A58        1.89853   0.00000  -0.00001   0.00001   0.00000   1.89853
   A59        1.87688   0.00000   0.00000   0.00000   0.00000   1.87688
   A60        1.87672   0.00000  -0.00001   0.00000  -0.00001   1.87671
   A61        1.96921   0.00000  -0.00001   0.00000  -0.00001   1.96920
   A62        1.90942   0.00000  -0.00001   0.00001   0.00000   1.90942
   A63        1.91008   0.00000   0.00001  -0.00001   0.00000   1.91008
   A64        1.90747   0.00000   0.00000   0.00000   0.00001   1.90747
   A65        1.90774   0.00000   0.00001  -0.00001   0.00000   1.90774
   A66        1.85652   0.00000  -0.00001   0.00001   0.00000   1.85653
   A67        2.29900   0.00001  -0.00002   0.00003   0.00001   2.29900
   A68        2.15483   0.00000   0.00001  -0.00001   0.00000   2.15483
   A69        1.82936   0.00000   0.00001  -0.00001  -0.00001   1.82935
   A70        1.90689   0.00000   0.00001   0.00000   0.00001   1.90691
   A71        2.24119   0.00000  -0.00001  -0.00001  -0.00001   2.24118
   A72        2.13510   0.00000   0.00000   0.00000   0.00000   2.13510
   A73        1.91310   0.00000  -0.00001   0.00002   0.00000   1.91311
   A74        2.18436   0.00000   0.00002  -0.00002   0.00000   2.18435
   A75        2.18571   0.00000  -0.00001   0.00001   0.00000   2.18571
   A76        1.90132   0.00000   0.00002  -0.00001   0.00001   1.90133
   A77        2.17096   0.00000   0.00000   0.00002   0.00001   2.17097
   A78        2.21089   0.00000  -0.00002   0.00000  -0.00003   2.21086
   A79        1.87410   0.00000  -0.00003   0.00001  -0.00002   1.87408
   A80        2.14906   0.00000   0.00001   0.00002   0.00003   2.14910
   A81        2.25999   0.00001   0.00001  -0.00003  -0.00001   2.25998
   A82        1.96985   0.00000   0.00014  -0.00004   0.00010   1.96995
   A83        2.15909   0.00000  -0.00002   0.00006   0.00004   2.15912
   A84        2.14656   0.00000  -0.00002   0.00003   0.00002   2.14658
   A85        2.54175   0.00000  -0.00006  -0.00003  -0.00009   2.54166
   A86        1.71776   0.00001   0.00007   0.00003   0.00011   1.71787
   A87        1.56180   0.00000   0.00000   0.00004   0.00004   1.56184
   A88        1.69712   0.00000   0.00011   0.00002   0.00014   1.69725
   A89        1.55805   0.00001   0.00007   0.00008   0.00015   1.55821
   A90        2.69902  -0.00001  -0.00043  -0.00028  -0.00071   2.69831
    D1       -3.12933   0.00000   0.00009  -0.00004   0.00005  -3.12928
    D2        1.02270   0.00000   0.00016  -0.00004   0.00012   1.02282
    D3       -1.00721   0.00000   0.00013  -0.00005   0.00008  -1.00713
    D4        1.08064   0.00000   0.00009  -0.00004   0.00005   1.08069
    D5       -1.05051   0.00000   0.00016  -0.00005   0.00012  -1.05039
    D6       -3.08042   0.00000   0.00013  -0.00005   0.00008  -3.08034
    D7       -1.04865   0.00000   0.00010  -0.00006   0.00004  -1.04862
    D8        3.10338   0.00000   0.00018  -0.00007   0.00011   3.10349
    D9        1.07347   0.00000   0.00014  -0.00007   0.00007   1.07354
   D10       -0.17360   0.00000  -0.00008  -0.00007  -0.00015  -0.17375
   D11        2.94789   0.00000   0.00008  -0.00008  -0.00001   2.94788
   D12        1.95684   0.00000  -0.00012  -0.00008  -0.00020   1.95664
   D13       -1.20486   0.00000   0.00003  -0.00009  -0.00006  -1.20492
   D14       -2.29757   0.00000  -0.00010  -0.00009  -0.00019  -2.29775
   D15        0.82391   0.00000   0.00005  -0.00010  -0.00004   0.82387
   D16        3.11562   0.00000   0.00007   0.00002   0.00009   3.11571
   D17       -0.01151   0.00000   0.00032  -0.00008   0.00023  -0.01127
   D18       -0.00875   0.00000  -0.00006   0.00003  -0.00004  -0.00878
   D19       -3.13587   0.00000   0.00018  -0.00007   0.00011  -3.13576
   D20       -3.11589   0.00000  -0.00005   0.00000  -0.00005  -3.11593
   D21        0.02701   0.00000  -0.00008   0.00001  -0.00007   0.02694
   D22        0.01008   0.00000   0.00007  -0.00001   0.00007   0.01015
   D23       -3.13020   0.00000   0.00004   0.00000   0.00004  -3.13016
   D24        0.00440   0.00000   0.00003  -0.00004  -0.00001   0.00439
   D25       -2.98005   0.00001   0.00031  -0.00004   0.00026  -2.97979
   D26        3.13248   0.00000  -0.00020   0.00006  -0.00014   3.13233
   D27        0.14802   0.00000   0.00007   0.00005   0.00012   0.14815
   D28       -0.00775   0.00000  -0.00006  -0.00001  -0.00007  -0.00782
   D29        3.12588   0.00000   0.00003   0.00006   0.00009   3.12597
   D30        3.13253   0.00000  -0.00002  -0.00003  -0.00005   3.13249
   D31       -0.01702   0.00000   0.00007   0.00005   0.00012  -0.01690
   D32        0.00207   0.00000   0.00002   0.00003   0.00005   0.00212
   D33        2.95332   0.00000  -0.00028   0.00006  -0.00022   2.95310
   D34       -3.13137   0.00000  -0.00008  -0.00004  -0.00012  -3.13149
   D35       -0.18013   0.00000  -0.00037  -0.00001  -0.00039  -0.18052
   D36        0.45974   0.00000  -0.00031  -0.00004  -0.00034   0.45940
   D37        2.48843   0.00000  -0.00001   0.00003   0.00003   2.48846
   D38       -1.07532  -0.00001  -0.00044  -0.00024  -0.00068  -1.07600
   D39       -2.47412   0.00000   0.00003  -0.00006  -0.00003  -2.47415
   D40       -0.44543   0.00001   0.00033   0.00001   0.00034  -0.44509
   D41        2.27400  -0.00001  -0.00010  -0.00026  -0.00036   2.27364
   D42       -1.07907   0.00000  -0.00008   0.00005  -0.00003  -1.07910
   D43        1.05026   0.00000  -0.00007   0.00004  -0.00003   1.05022
   D44        3.08043   0.00000  -0.00006   0.00003  -0.00003   3.08041
   D45        3.13032   0.00000  -0.00005   0.00006   0.00000   3.13033
   D46       -1.02353   0.00000  -0.00005   0.00004   0.00000  -1.02354
   D47        1.00664   0.00000  -0.00003   0.00003   0.00000   1.00664
   D48        1.05004   0.00000  -0.00006   0.00006   0.00000   1.05004
   D49       -3.10382   0.00000  -0.00005   0.00005  -0.00001  -3.10382
   D50       -1.07364   0.00000  -0.00004   0.00004   0.00000  -1.07364
   D51        0.13991   0.00000  -0.00024  -0.00007  -0.00031   0.13960
   D52       -2.98779   0.00000  -0.00013  -0.00019  -0.00032  -2.98811
   D53       -1.98891   0.00000  -0.00024  -0.00007  -0.00031  -1.98922
   D54        1.16658   0.00000  -0.00014  -0.00019  -0.00032   1.16626
   D55        2.26477   0.00000  -0.00026  -0.00006  -0.00032   2.26445
   D56       -0.86292   0.00000  -0.00016  -0.00018  -0.00033  -0.86326
   D57       -3.12311   0.00000   0.00009  -0.00012  -0.00003  -3.12314
   D58        0.00470  -0.00001   0.00007  -0.00013  -0.00006   0.00464
   D59        0.00660   0.00000   0.00000  -0.00002  -0.00002   0.00658
   D60        3.13442   0.00000  -0.00002  -0.00003  -0.00005   3.13437
   D61        3.12265   0.00000  -0.00008   0.00010   0.00002   3.12267
   D62       -0.02255   0.00000  -0.00026   0.00013  -0.00013  -0.02268
   D63       -0.00812   0.00000   0.00000   0.00001   0.00001  -0.00811
   D64        3.12987   0.00000  -0.00018   0.00003  -0.00014   3.12973
   D65       -0.00280   0.00000   0.00000   0.00002   0.00002  -0.00279
   D66        3.01948   0.00000  -0.00024  -0.00002  -0.00026   3.01922
   D67       -3.13150   0.00000   0.00001   0.00003   0.00005  -3.13146
   D68       -0.10921   0.00000  -0.00022  -0.00001  -0.00023  -0.10945
   D69        0.00670   0.00000   0.00000   0.00000   0.00000   0.00670
   D70       -3.12968   0.00000  -0.00008  -0.00001  -0.00009  -3.12977
   D71       -3.13128   0.00000   0.00018  -0.00002   0.00016  -3.13113
   D72        0.01553   0.00000   0.00009  -0.00003   0.00006   0.01559
   D73       -0.00240   0.00000   0.00000  -0.00002  -0.00001  -0.00241
   D74       -2.99780   0.00000   0.00029   0.00004   0.00033  -2.99747
   D75        3.13386   0.00000   0.00009   0.00000   0.00008   3.13395
   D76        0.13846   0.00001   0.00037   0.00005   0.00042   0.13888
   D77       -0.28125   0.00000   0.00047   0.00032   0.00079  -0.28047
   D78       -2.31566   0.00000   0.00018   0.00024   0.00043  -2.31524
   D79        1.25497   0.00001   0.00058   0.00050   0.00108   1.25605
   D80        2.70133   0.00000   0.00016   0.00026   0.00042   2.70174
   D81        0.66692  -0.00001  -0.00013   0.00019   0.00006   0.66697
   D82       -2.04564   0.00000   0.00027   0.00045   0.00072  -2.04492
   D83       -1.06409   0.00000   0.00003  -0.00002   0.00001  -1.06408
   D84        3.09177   0.00000   0.00004  -0.00003   0.00001   3.09178
   D85        1.06405   0.00000   0.00005  -0.00004   0.00001   1.06406
   D86        1.06216   0.00000   0.00002  -0.00002   0.00001   1.06217
   D87       -1.06516   0.00000   0.00003  -0.00002   0.00001  -1.06515
   D88       -3.09287   0.00000   0.00004  -0.00003   0.00001  -3.09287
   D89        3.14050   0.00000   0.00002  -0.00001   0.00001   3.14051
   D90        1.01318   0.00000   0.00003  -0.00002   0.00001   1.01319
   D91       -1.01453   0.00000   0.00004  -0.00003   0.00001  -1.01453
   D92       -0.00606   0.00000   0.00010  -0.00003   0.00006  -0.00599
   D93        3.13619   0.00000   0.00014  -0.00009   0.00005   3.13624
   D94        2.12236   0.00000   0.00008  -0.00002   0.00006   2.12243
   D95       -1.01857   0.00000   0.00013  -0.00008   0.00005  -1.01852
   D96       -2.13552   0.00000   0.00008  -0.00001   0.00007  -2.13545
   D97        1.00672   0.00000   0.00013  -0.00007   0.00006   1.00678
   D98       -3.14016   0.00000   0.00006  -0.00002   0.00003  -3.14012
   D99        0.00199   0.00000   0.00002  -0.00004  -0.00002   0.00197
   D100       0.00087   0.00000   0.00001   0.00003   0.00004   0.00091
   D101      -3.14016   0.00000  -0.00003   0.00001  -0.00001  -3.14018
   D102       3.14013   0.00000  -0.00002   0.00003   0.00000   3.14013
   D103      -0.00698   0.00000   0.00001   0.00004   0.00005  -0.00693
   D104      -0.00096   0.00000   0.00001  -0.00002   0.00000  -0.00096
   D105       3.13512   0.00000   0.00004  -0.00001   0.00004   3.13516
   D106      -0.00048   0.00000  -0.00004  -0.00003  -0.00007  -0.00055
   D107      -3.13454   0.00000   0.00020   0.00005   0.00025  -3.13429
   D108       3.14059   0.00000   0.00000  -0.00002  -0.00002   3.14058
   D109       0.00654   0.00000   0.00024   0.00006   0.00030   0.00684
   D110       0.00070   0.00000  -0.00004   0.00000  -0.00004   0.00066
   D111       3.13561   0.00000   0.00007   0.00001   0.00008   3.13569
   D112      -3.13538   0.00000  -0.00007  -0.00001  -0.00008  -3.13546
   D113      -0.00046   0.00000   0.00004   0.00000   0.00004  -0.00042
   D114      -0.00013   0.00000   0.00005   0.00002   0.00007  -0.00007
   D115       3.13328   0.00000  -0.00021  -0.00006  -0.00028   3.13300
   D116      -3.13486   0.00000  -0.00007   0.00001  -0.00006  -3.13491
   D117      -0.00144   0.00000  -0.00032  -0.00008  -0.00040  -0.00184
   D118      -1.47483   0.00000   0.00005   0.00019   0.00024  -1.47460
   D119       1.13108   0.00000   0.00008   0.00018   0.00026   1.13134
   D120       2.94216   0.00001   0.00022   0.00025   0.00047   2.94263
   D121       1.67608   0.00000   0.00034   0.00029   0.00063   1.67671
   D122      -2.00119   0.00000   0.00037   0.00028   0.00065  -2.00054
   D123      -0.19011   0.00000   0.00052   0.00035   0.00087  -0.18925
   D124      -0.40914   0.00000   0.00054   0.00035   0.00089  -0.40824
   D125      -2.95127   0.00000   0.00060   0.00039   0.00099  -2.95028
   D126       1.49051   0.00000   0.00041   0.00032   0.00073   1.49124
   D127       2.87502   0.00000  -0.00042  -0.00015  -0.00057   2.87445
   D128       0.33288   0.00000  -0.00035  -0.00012  -0.00048   0.33241
   D129      -1.50852   0.00000  -0.00054  -0.00019  -0.00073  -1.50925
         Item               Value     Threshold  Converged?
 Maximum Force            0.000022     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.002883     0.001800     NO 
 RMS     Displacement     0.000541     0.001200     YES
 Predicted change in Energy=-4.032653D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756964   -2.925901    3.048503
      2          6           0       -1.846777   -3.940563    2.321378
      3          6           0       -0.943028   -3.284162    1.312824
      4          6           0       -0.918872   -1.994085    0.811619
      5          7           0        0.129516   -3.932237    0.679370
      6          6           0        0.769068   -3.057130   -0.151666
      7          7           0        0.152401   -1.863068   -0.095883
      8          6           0       -1.587995    3.968625    2.839382
      9          6           0       -0.670828    4.670071    1.813100
     10          6           0       -0.054490    3.702581    0.839168
     11          6           0       -0.284066    2.353935    0.627883
     12          7           0        0.950593    4.041155   -0.081349
     13          6           0        1.307555    2.934938   -0.799599
     14          7           0        0.569859    1.886623   -0.391653
     15          6           0        5.760490    0.222896    2.232582
     16          6           0        6.000360   -0.176709    0.761201
     17          6           0        4.726505   -0.260665   -0.036189
     18          6           0        3.402068   -0.051753    0.316045
     19          7           0        4.686617   -0.599417   -1.398543
     20          6           0        3.391663   -0.592722   -1.835174
     21          7           0        2.585275   -0.261127   -0.807511
     22          1           0       -3.384411   -3.447281    3.778001
     23          1           0       -3.428608   -2.412841    2.348778
     24          1           0       -2.167566   -2.176572    3.590725
     25          1           0       -2.467501   -4.698199    1.821705
     26          1           0       -1.234979   -4.477477    3.060243
     27          1           0       -1.578151   -1.176701    1.051252
     28          1           0        0.388171   -4.903873    0.818161
     29          1           0        1.634848   -3.301222   -0.744755
     30          1           0       -2.433242    3.469593    2.349098
     31          1           0       -2.003053    4.707794    3.531461
     32          1           0       -1.034333    3.230920    3.432833
     33          1           0       -1.247330    5.428161    1.263630
     34          1           0        0.126561    5.209739    2.343731
     35          1           0       -0.981238    1.712234    1.140522
     36          1           0        1.348127    4.967883   -0.197049
     37          1           0        2.066458    2.922491   -1.564792
     38          1           0        5.292100    1.211842    2.309694
     39          1           0        5.127919   -0.508732    2.750120
     40          1           0        6.715529    0.267934    2.765004
     41          1           0        6.515820   -1.147440    0.725683
     42          1           0        6.676969    0.550943    0.289972
     43          1           0        3.000966    0.227142    1.275795
     44          1           0        5.496839   -0.811649   -1.971981
     45          1           0        3.088554   -0.814156   -2.846458
     46          8           0       -1.233267    0.084406   -1.598554
     47          1           0       -1.781736   -0.687703   -1.837840
     48          1           0       -1.614426    0.930130   -1.904218
     49         29           0        0.614432   -0.059587   -0.766524
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544891   0.000000
     3  C    2.536000   1.504927   0.000000
     4  C    3.041466   2.632329   1.384228   0.000000
     5  N    3.867463   2.569434   1.404142   2.207496   0.000000
     6  C    4.763529   3.706622   2.264409   2.215203   1.365818
     7  N    4.413750   3.762426   2.281212   1.410089   2.209752
     8  C    6.996050   7.930356   7.439709   6.333518   8.368937
     9  C    7.973518   8.705414   7.974596   6.743550   8.713530
    10  C    7.491415   7.989173   7.058925   5.761936   7.638706
    11  C    6.312788   6.703036   5.717649   4.397955   6.299973
    12  N    8.490102   8.792395   7.693490   6.380941   8.051574
    13  C    8.104174   8.183081   6.942957   5.643426   7.122725
    14  N    6.786960   6.867078   5.650760   4.327133   5.932970
    15  C    9.117438   8.672531   7.621191   7.179695   7.168366
    16  C    9.459415   8.841850   7.627004   7.154101   6.969756
    17  C    8.521803   7.893530   6.565438   5.966054   5.926616
    18  C    7.325348   6.833343   5.506532   4.763273   5.089181
    19  N    8.977508   8.227169   6.800902   6.184773   6.016027
    20  C    8.191437   7.478384   5.995272   5.248814   5.302537
    21  N    7.106995   6.555248   5.107199   4.231285   4.660324
    22  H    1.094392   2.174717   3.473335   4.121903   4.710030
    23  H    1.097248   2.199290   2.830285   2.972708   4.213755
    24  H    1.096763   2.196773   2.813375   3.052208   4.103040
    25  H    2.174825   1.099538   2.140673   3.275784   2.938728
    26  H    2.173467   1.099316   2.136050   3.365036   2.797801
    27  H    2.904878   3.053574   2.216572   1.077121   3.263036
    28  H    4.333437   2.860528   2.154123   3.189870   1.015008
    29  H    5.815298   4.683123   3.298389   3.263800   2.166181
    30  H    6.441763   7.433378   6.993411   5.874430   8.008920
    31  H    7.686022   8.734003   8.361660   7.313561   9.345181
    32  H    6.404812   7.302435   6.851938   5.846774   7.761889
    33  H    8.674971   9.447283   8.717774   7.443248   9.479141
    34  H    8.660258   9.360694   8.622827   7.438776   9.292246
    35  H    5.320329   5.839323   4.999512   3.721407   5.771178
    36  H    9.470861   9.793380   8.696283   7.390919   9.025811
    37  H    8.874209   8.804388   7.473970   6.223524   7.468287
    38  H    9.080429   8.804032   7.751427   7.148312   7.468051
    39  H    8.252462   7.785093   6.828267   6.521330   6.402533
    40  H   10.000454   9.550986   8.566195   8.198568   8.084978
    41  H    9.723320   8.959956   7.781049   7.483237   6.967218
    42  H   10.425787   9.846547   8.591775   8.027831   7.944789
    43  H    6.799848   6.477933   5.280692   4.529286   5.089340
    44  H    9.889418   9.063759   7.640363   7.092808   6.750991
    45  H    8.566220   7.799900   6.297159   5.552767   5.559659
    46  O    5.742712   5.651782   4.461794   3.198109   4.814513
    47  H    5.462321   5.280570   4.167939   3.077467   4.529485
    48  H    6.379955   6.452387   5.344192   4.051000   5.775714
    49  Cu   5.842645   5.536665   4.140924   2.929818   4.162111
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.345056   0.000000
     8  C    7.991455   6.756729   0.000000
     9  C    8.102052   6.855933   1.544823   0.000000
    10  C    6.881402   5.647438   2.534418   1.504810   0.000000
    11  C    5.567443   4.300866   3.032851   2.630363   1.384266
    12  N    7.100954   5.957950   3.870447   2.571669   1.404342
    13  C    6.051005   4.985022   4.763916   3.708218   2.264950
    14  N    4.953583   3.784433   4.408021   3.761359   2.280884
    15  C    6.430980   6.420565   8.270364   7.830401   6.918368
    16  C    6.041239   6.146301   8.893017   8.312792   7.191396
    17  C    4.847150   4.847028   8.125805   7.540771   6.271481
    18  C    4.022901   3.743111   6.887045   6.412899   5.129958
    19  N    4.789806   4.883938   8.842950   8.172170   6.781787
    20  C    3.973099   3.889953   8.213060   7.583582   6.121903
    21  N    3.397996   2.998584   6.971858   6.464250   5.038937
    22  H    5.731134   5.479576   7.687898   8.781559   8.416985
    23  H    4.928267   4.370611   6.659704   7.619708   7.145766
    24  H    4.837840   4.367106   6.218027   7.230263   6.826463
    25  H    4.130700   4.310336   8.770578   9.539004   8.795516
    26  H    4.043507   4.326787   8.456360   9.249393   8.558041
    27  H    3.239208   2.186739   5.447190   5.965601   5.116044
    28  H    2.120402   3.183953   9.311916   9.683583   8.617855
    29  H    1.077455   2.164942   8.722582   8.683333   7.376715
    30  H    7.688090   6.410986   1.097203   2.198760   2.827124
    31  H    9.030179   7.808958   1.094357   2.174629   3.472145
    32  H    7.459253   6.309427   1.096783   2.197004   2.812411
    33  H    8.835672   7.547817   2.174694   1.099533   2.140248
    34  H    8.659155   7.481777   2.173875   1.099381   2.137293
    35  H    5.242152   3.949255   2.888871   3.049183   2.216112
    36  H    8.046005   6.935552   4.340420   2.864537   2.154546
    37  H    6.279811   5.359373   5.817746   4.685821   3.299391
    38  H    6.688814   6.454330   7.430755   6.911039   6.078836
    39  H    5.823597   5.889799   8.072062   7.830931   6.945809
    40  H    7.411033   7.469972   9.091158   8.651196   7.831909
    41  H    6.118972   6.456020   9.813952   9.309878   8.167286
    42  H    6.936608   6.967518   9.299982   8.560213   7.452985
    43  H    4.219652   3.790092   6.123892   5.788815   4.648131
    44  H    5.541439   5.760923   9.807910   9.078337   7.687527
    45  H    4.203909   4.157749   8.779173   8.119186   6.622950
    46  O    3.996509   2.823252   5.908322   5.743174   4.519202
    47  H    3.868330   2.856009   6.602677   6.577935   5.424421
    48  H    4.964950   3.767454   5.633373   5.356864   4.200720
    49  Cu   3.063858   1.978831   5.837785   5.538594   4.144829
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207738   0.000000
    13  C    2.215519   1.366390   0.000000
    14  N    1.409617   2.209809   1.345205   0.000000
    15  C    6.607046   6.562659   6.031412   6.049567   0.000000
    16  C    6.776131   6.633281   5.843018   5.922563   1.543432
    17  C    5.690602   5.724090   4.741718   4.692005   2.539739
    18  C    4.412727   4.787436   3.814704   3.504219   3.051344
    19  N    6.126694   6.101457   4.926303   4.913443   3.874852
    20  C    5.316053   5.523363   4.226145   4.024113   4.777365
    21  N    4.139085   4.659305   3.442014   2.974504   4.422492
    22  H    7.293113   9.474362   9.148862   7.840460   9.974354
    23  H    5.964207   8.169271   7.806551   6.479436   9.560342
    24  H    5.731623   7.865569   7.581487   6.313667   8.393811
    25  H    7.478315   9.575035   8.909941   7.581846   9.596136
    26  H    7.313603   9.338812   8.735373   7.461555   8.468478
    27  H    3.784083   5.907906   5.353365   4.009972   7.563734
    28  H    7.291357   9.007717   8.056635   6.899819   7.559508
    29  H    6.127574   7.403973   6.244983   5.307789   6.189093
    30  H    2.970897   4.205247   4.918710   4.363040   8.814299
    31  H    4.114163   4.713898   5.732471   5.474459   9.059471
    32  H    3.033108   4.116538   4.846186   4.359731   7.527179
    33  H    3.283736   2.926367   4.123168   4.310989   8.783120
    34  H    3.356840   2.815251   4.055859   4.326886   7.524768
    35  H    1.077324   3.263252   3.240006   2.187207   6.990109
    36  H    3.190187   1.015009   2.120749   3.183980   6.920040
    37  H    3.264360   2.167294   1.077780   2.165430   5.945902
    38  H    5.935191   5.707082   5.339790   5.481986   1.096974
    39  H    6.479841   6.794758   6.249364   6.031947   1.096937
    40  H    7.610060   7.454757   7.004676   7.096048   1.094349
    41  H    7.649029   7.651443   6.791047   6.768193   2.172346
    42  H    7.198679   6.716460   5.975049   6.288517   2.172851
    43  H    3.966670   4.537903   3.808813   3.382978   2.920691
    44  H    7.085131   6.913215   5.741210   5.835516   4.337989
    45  H    5.786399   5.982537   4.627882   4.434422   5.831927
    46  O    3.317946   4.767286   3.901235   2.820613   7.975552
    47  H    4.192179   5.736984   4.872904   3.774734   8.618742
    48  H    3.195092   4.425003   3.711793   2.823798   8.485440
    49  Cu   2.928610   4.171158   3.073872   1.982486   5.962914
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505186   0.000000
    18  C    2.639110   1.386307   0.000000
    19  N    2.563026   1.404405   2.211293   0.000000
    20  C    3.703989   2.264600   2.218220   1.366600   0.000000
    21  N    3.759094   2.275918   1.404765   2.208936   1.347705
    22  H   10.386128   9.512598   8.340926  10.002421   9.250483
    23  H    9.819681   8.765033   7.507654   9.120735   8.205753
    24  H    8.872467   8.022058   6.801412   8.623227   7.928051
    25  H    9.657806   8.654317   7.635988   8.851633   8.034769
    26  H    8.725384   7.931500   6.972794   8.365729   7.775748
    27  H    7.649702   6.462998   5.158354   6.751450   5.776811
    28  H    7.337983   6.411742   5.734001   6.474470   5.886185
    29  H    5.575678   4.393791   3.848040   4.128012   3.407549
    30  H    9.324300   8.418218   7.112244   9.016321   8.242575
    31  H    9.776877   9.093990   7.887175   9.860178   9.273575
    32  H    8.260536   7.577105   6.338135   8.410882   7.871567
    33  H    9.175839   8.350987   7.248743   8.867389   8.208159
    34  H    8.125254   7.533182   6.521025   8.279193   7.860833
    35  H    7.242562   6.152667   4.796330   6.626851   5.769736
    36  H    7.002024   6.227120   5.447814   6.601812   6.146528
    37  H    5.521854   4.420969   3.763979   4.392802   3.766430
    38  H    2.197166   2.826896   3.023827   4.171127   4.903880
    39  H    2.197087   2.825984   3.018628   4.173054   4.903729
    40  H    2.173568   3.475962   4.132629   4.712102   5.740248
    41  H    1.099673   2.137397   3.326227   2.856335   4.077506
    42  H    1.099697   2.137615   3.330000   2.852352   4.076450
    43  H    3.069898   2.221879   1.076934   3.267523   3.240826
    44  H    2.850784   2.155061   3.193833   1.015053   2.120945
    45  H    4.679761   3.299523   3.268176   2.167112   1.078705
    46  O    7.613277   6.170814   5.017027   5.962604   4.680221
    47  H    8.220533   6.766500   5.649379   6.483855   5.174272
    48  H    8.143373   6.716765   5.573049   6.503719   5.233046
    49  Cu   5.599632   4.181264   2.990473   4.156147   3.023121
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.174084   0.000000
    23  H    7.124523   1.764852   0.000000
    24  H    6.752992   1.769318   1.785633   0.000000
    25  H    7.220175   2.496520   2.534639   3.094834   0.000000
    26  H    6.879787   2.489284   3.095305   2.538757   1.761194
    27  H    4.650526   3.981617   2.576006   2.792146   3.712882
    28  H    5.387501   5.011456   4.807893   4.653716   3.033853
    29  H    3.185817   6.757930   5.999813   5.875337   5.036619
    30  H    7.004853   7.126685   5.966052   5.787175   8.184873
    31  H    8.035522   8.274913   7.357607   6.886587   9.571399
    32  H    6.578485   7.088045   6.225734   5.527216   8.217094
    33  H    7.165646   9.469037   8.210775   8.005884  10.214863
    34  H    6.775396   9.451352   8.410884   7.834259  10.255190
    35  H    4.517632   6.273128   4.946286   4.746966   6.615636
    36  H    5.407933  10.440926   9.152787   8.817628  10.586195
    37  H    3.313318   9.941399   8.601020   8.396831   9.492106
    38  H    4.383321   9.957168   9.444078   8.292708   9.766173
    39  H    4.379850   9.063739   8.775014   7.530764   8.723760
    40  H    5.486507  10.809152  10.500634   9.250232  10.482381
    41  H    4.311081  10.612280  10.155163   9.201564   9.721585
    42  H    4.313454  11.374687  10.730582   9.826500  10.654624
    43  H    2.179764   7.780453   7.032796   6.152273   7.379778
    44  H    3.183750  10.903460  10.044719   9.568167   9.639918
    45  H    2.171736   9.628919   8.486441   8.421420   8.230874
    46  O    3.914896   6.782889   5.161123   5.737034   6.007896
    47  H    4.507143   6.459220   4.818304   5.642245   5.472351
    48  H    4.501039   7.387976   5.705671   6.336558   6.803553
    49  Cu   1.981545   6.936853   5.620416   5.586301   6.141169
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.879295   0.000000
    28  H    2.800601   4.220494   0.000000
    29  H    4.908920   4.250011   2.562304   0.000000
    30  H    8.068300   4.899349   8.967668   8.483231   0.000000
    31  H    9.229365   6.399942  10.269571   9.780833   1.765272
    32  H    7.720003   5.039323   8.662267   8.200344   1.785607
    33  H   10.067255   6.616551  10.470159   9.409713   2.533894
    34  H    9.808636   6.735218  10.231371   9.178788   3.095275
    35  H    6.485540   2.951308   6.764028   5.960949   2.580171
    36  H   10.319748   6.919340   9.970142   8.292182   4.798593
    37  H    9.330057   6.077025   8.351472   6.292325   5.988752
    38  H    8.691055   7.381677   7.979672   6.562995   8.048596
    39  H    7.505570   6.950087   6.746477   5.675712   8.553306
    40  H    9.263728   8.591219   8.400788   7.132363   9.701732
    41  H    8.752954   8.100569   7.188006   5.533973  10.199911
    42  H    9.775394   8.468253   8.341641   6.429060   9.785421
    43  H    6.577304   4.794737   5.776110   4.289319   6.418416
    44  H    9.169457   7.702511   7.115453   4.755946   9.994345
    45  H    8.185474   6.091118   6.119419   3.565938   8.708303
    46  O    6.520366   2.954794   5.775162   4.518576   5.336983
    47  H    6.217117   2.937247   5.434972   4.438284   5.936162
    48  H    7.350651   3.629718   6.742205   5.459530   5.020959
    49  Cu   6.130433   3.059358   5.101914   3.398517   5.608077
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768984   0.000000
    33  H    2.496618   3.094944   0.000000
    34  H    2.489559   2.539595   1.761222   0.000000
    35  H    3.966620   2.750257   3.727475   3.861020   0.000000
    36  H    5.019944   4.676451   3.013609   2.829538   4.220697
    37  H    6.761658   5.889506   5.025887   4.926587   4.251105
    38  H    8.181299   6.735122   7.850843   6.532009   6.400947
    39  H    8.869803   7.240472   8.837429   7.607868   6.696663
    40  H    9.813944   8.323799   9.606726   8.247025   7.997822
    41  H   10.711086   9.138025  10.187955   9.157208   8.034657
    42  H   10.155267   8.747801   9.355735   8.296395   7.792314
    43  H    7.085511   5.473492   6.715561   5.850553   4.252263
    44  H   10.816677   9.392048   9.741059   9.149994   7.617292
    45  H    9.853641   8.531724   8.640558   8.485210   6.232324
    46  O    6.948765   5.937590   6.062014   6.607555   3.196229
    47  H    7.615101   6.610160   6.878118   7.477097   3.907831
    48  H    6.630866   5.840740   5.513829   6.276238   3.206721
    49  Cu   6.931942   5.583946   6.140282   6.138201   3.053250
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563268   0.000000
    38  H    5.995542   5.323789   0.000000
    39  H    7.277770   6.305895   1.783622   0.000000
    40  H    7.724783   6.885323   1.767603   1.767466   0.000000
    41  H    8.059383   6.450384   3.093994   2.536250   2.490381
    42  H    6.938523   5.506470   2.536519   3.094317   2.491458
    43  H    5.232185   4.025810   2.699607   2.690553   4.002173
    44  H    7.332474   5.086956   4.740167   4.746167   5.008965
    45  H    6.593968   4.080426   5.962063   5.964393   6.768631
    46  O    5.698785   4.352476   7.689339   7.728355   9.069601
    47  H    6.668875   5.283622   8.417213   8.296069   9.710970
    48  H    5.290992   4.199240   8.095463   8.318197   9.572266
    49  Cu   5.112540   3.411511   5.741100   5.739345   7.057077
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760772   0.000000
    43  H    3.813962   3.819646   0.000000
    44  H    2.903183   2.892368   4.225698   0.000000
    45  H    4.961595   4.957561   4.252640   2.562138   0.000000
    46  O    8.183390   8.145920   5.119666   6.799756   4.587245
    47  H    8.696692   8.809740   5.779784   7.280866   4.975241
    48  H    8.793951   8.585190   5.648762   7.321780   5.103760
    49  Cu   6.183566   6.184115   3.154175   5.084940   3.319154
                   46         47         48         49
    46  O    0.000000
    47  H    0.976847   0.000000
    48  H    0.976710   1.627816   0.000000
    49  Cu   2.031502   2.698865   2.691040   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.089416    1.149357    1.710719
      2          6           0       -5.116649   -0.318659    1.230222
      3          6           0       -3.871796   -0.701068    0.475960
      4          6           0       -2.823104    0.064812   -0.003373
      5          7           0       -3.538469   -2.019522    0.126409
      6          6           0       -2.335869   -2.033254   -0.520913
      7          7           0       -1.871660   -0.774623   -0.618559
      8          6           0        0.784490    4.948594    1.798680
      9          6           0        2.074252    4.583922    1.030561
     10          6           0        1.930122    3.312626    0.238420
     11          6           0        0.822719    2.524402   -0.023411
     12          7           0        2.992972    2.658624   -0.405637
     13          6           0        2.533749    1.524601   -1.014017
     14          7           0        1.210109    1.414294   -0.800978
     15          6           0        2.954487   -2.937707    3.021912
     16          6           0        3.064199   -3.646058    1.655023
     17          6           0        2.299664   -2.939275    0.568041
     18          6           0        1.524995   -1.789703    0.582784
     19          7           0        2.252253   -3.387200   -0.762173
     20          6           0        1.480187   -2.538590   -1.504716
     21          7           0        1.022810   -1.552838   -0.707592
     22          1           0       -6.006880    1.375680    2.262743
     23          1           0       -5.035820    1.848943    0.867119
     24          1           0       -4.242041    1.335036    2.381814
     25          1           0       -5.997817   -0.479923    0.592632
     26          1           0       -5.233625   -0.984645    2.096983
     27          1           0       -2.694712    1.131968    0.066515
     28          1           0       -4.106630   -2.836981    0.324387
     29          1           0       -1.847855   -2.923319   -0.882212
     30          1           0       -0.055406    5.124284    1.114895
     31          1           0        0.939957    5.870647    2.367245
     32          1           0        0.505982    4.161682    2.510112
     33          1           0        2.345402    5.408897    0.356123
     34          1           0        2.905872    4.477191    1.741656
     35          1           0       -0.192735    2.679627    0.301217
     36          1           0        3.954980    2.982034   -0.419401
     37          1           0        3.150800    0.836464   -1.568387
     38          1           0        3.361578   -1.919871    2.981440
     39          1           0        1.914468   -2.888568    3.367191
     40          1           0        3.525448   -3.491580    3.773462
     41          1           0        2.694445   -4.677574    1.747420
     42          1           0        4.122452   -3.720894    1.365482
     43          1           0        1.306260   -1.140893    1.414041
     44          1           0        2.723945   -4.212513   -1.118120
     45          1           0        1.287544   -2.655765   -2.559592
     46          8           0       -1.097277    1.260203   -2.415936
     47          1           0       -1.985230    1.084810   -2.783368
     48          1           0       -0.674228    2.049461   -2.805890
     49         29           0       -0.129525   -0.003826   -1.153919
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1928286      0.1767116      0.1186497
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    92 alpha electrons       91 beta electrons
       nuclear repulsion energy      2226.2771046365 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13240 LenP2D=   52002.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.49D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Cu_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000004    0.000031   -0.000134 Ang=  -0.02 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1186.59085214     A.U. after   10 cycles
            NFock= 10  Conv=0.29D-08     -V/T= 2.0676
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13240 LenP2D=   52002.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000002289    0.000004430   -0.000000870
      3        6           0.000001467   -0.000024939    0.000000614
      4        6           0.000014963    0.000003678   -0.000004567
      5        7          -0.000007517    0.000021359    0.000000408
      6        6           0.000009027   -0.000001242   -0.000003544
      7        7          -0.000018024    0.000007916    0.000004772
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000004547   -0.000003933    0.000005095
     10        6           0.000023070    0.000011641   -0.000003305
     11        6          -0.000002473   -0.000007363   -0.000000621
     12        7          -0.000021227   -0.000007800    0.000010113
     13        6           0.000007551   -0.000009673    0.000001547
     14        7          -0.000004402    0.000002754   -0.000013217
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000008109   -0.000003610   -0.000006371
     17        6          -0.000010781   -0.000001394    0.000020463
     18        6           0.000004506    0.000000321    0.000005069
     19        7          -0.000008861    0.000001319   -0.000019154
     20        6           0.000007656   -0.000010399    0.000003253
     21        7           0.000007639    0.000010134   -0.000012840
     22        1           0.000002705   -0.000000961    0.000001888
     23        1           0.000002602   -0.000000963   -0.000001727
     24        1          -0.000001747   -0.000000255    0.000002555
     25        1          -0.000001310   -0.000000099    0.000003467
     26        1          -0.000001113    0.000000079   -0.000001049
     27        1          -0.000003060   -0.000007273    0.000000987
     28        1           0.000001006   -0.000000738    0.000000691
     29        1          -0.000001087    0.000000932   -0.000002798
     30        1          -0.000000116   -0.000000154    0.000001404
     31        1          -0.000000301   -0.000000987   -0.000000884
     32        1          -0.000001380    0.000000429   -0.000000145
     33        1          -0.000000094    0.000004823   -0.000000642
     34        1          -0.000002559    0.000001235   -0.000002296
     35        1           0.000000787    0.000003551    0.000005661
     36        1           0.000004814   -0.000000926   -0.000000075
     37        1          -0.000001254    0.000003005   -0.000001295
     38        1           0.000001302    0.000000963   -0.000000862
     39        1           0.000001056    0.000000485   -0.000001247
     40        1          -0.000000262    0.000000902    0.000000567
     41        1          -0.000001053    0.000001678   -0.000001067
     42        1          -0.000003039    0.000000971    0.000000929
     43        1           0.000000254   -0.000000562    0.000000306
     44        1           0.000001970    0.000000643    0.000001320
     45        1          -0.000001095    0.000001921   -0.000000640
     46        8           0.000015905    0.000015293    0.000003295
     47        1          -0.000011199   -0.000012221   -0.000005324
     48        1          -0.000005476   -0.000007051   -0.000003546
     49       29           0.000004971    0.000001091    0.000012931
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000024939 RMS     0.000006761

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000017252 RMS     0.000003602
 Search for a local minimum.
 Step number  35 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   22   23   24   25   26
                                                     27   28   29   30   31
                                                     32   33   34   35
 DE= -9.47D-08 DEPred=-4.03D-08 R= 2.35D+00
 Trust test= 2.35D+00 RLast= 3.42D-03 DXMaxT set to 2.41D+00
 ITU=  0  0  0  0  0  0  1  1  1  1  1  1  0  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00096   0.00132   0.00212   0.00233   0.00244
     Eigenvalues ---    0.00262   0.00299   0.00460   0.00785   0.00960
     Eigenvalues ---    0.01317   0.01434   0.01491   0.01609   0.01767
     Eigenvalues ---    0.01795   0.01859   0.01867   0.01906   0.02015
     Eigenvalues ---    0.02064   0.02131   0.02209   0.02269   0.02297
     Eigenvalues ---    0.03198   0.03524   0.03745   0.04047   0.04077
     Eigenvalues ---    0.04200   0.04413   0.04717   0.04883   0.05130
     Eigenvalues ---    0.05270   0.05311   0.05321   0.05368   0.05383
     Eigenvalues ---    0.05437   0.05507   0.05576   0.05612   0.05647
     Eigenvalues ---    0.07525   0.08444   0.09223   0.09403   0.09433
     Eigenvalues ---    0.09486   0.10871   0.12661   0.12918   0.12998
     Eigenvalues ---    0.13552   0.13561   0.13802   0.14977   0.15470
     Eigenvalues ---    0.15843   0.15995   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16002   0.16005   0.16007   0.16013   0.16021
     Eigenvalues ---    0.16024   0.16033   0.16071   0.16095   0.16141
     Eigenvalues ---    0.16171   0.16349   0.16968   0.21143   0.22179
     Eigenvalues ---    0.22688   0.22799   0.23035   0.23338   0.23519
     Eigenvalues ---    0.23561   0.24228   0.24618   0.24790   0.25439
     Eigenvalues ---    0.27262   0.27327   0.28101   0.30758   0.31901
     Eigenvalues ---    0.32173   0.32508   0.33694   0.33724   0.33774
     Eigenvalues ---    0.33882   0.33896   0.33972   0.34028   0.34035
     Eigenvalues ---    0.34078   0.34105   0.34176   0.34255   0.34282
     Eigenvalues ---    0.34436   0.34497   0.36150   0.36250   0.36336
     Eigenvalues ---    0.36349   0.36371   0.36442   0.39410   0.39686
     Eigenvalues ---    0.40758   0.42626   0.43031   0.43112   0.45321
     Eigenvalues ---    0.45423   0.45541   0.45579   0.46080   0.47111
     Eigenvalues ---    0.47683   0.49259   0.49876   0.50004   0.54085
     Eigenvalues ---    0.54536   0.54727   0.642431000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    35   34   33   32   31
 RFO step:  Lambda=-6.95396745D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.59864   -0.75105   -0.05990    0.21632   -0.00401
 Iteration  1 RMS(Cart)=  0.00034849 RMS(Int)=  0.00000004
 Iteration  2 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000003
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -5.20991   0.00000   0.00000   0.00000   0.00000  -5.20991
    Y1       -5.52915   0.00000   0.00000   0.00000   0.00000  -5.52915
    Z1        5.76084   0.00000   0.00000   0.00000   0.00000   5.76084
    X8       -3.00087   0.00000   0.00000   0.00000   0.00000  -3.00087
    Y8        7.49961   0.00000   0.00000   0.00000   0.00000   7.49961
    Z8        5.36566   0.00000   0.00000   0.00000   0.00000   5.36566
   X15       10.88575   0.00000   0.00000   0.00000   0.00000  10.88575
   Y15        0.42121   0.00000   0.00000   0.00000   0.00000   0.42121
   Z15        4.21897  -0.00001   0.00000   0.00000   0.00000   4.21897
    R1        2.91942   0.00000   0.00001   0.00000   0.00001   2.91943
    R2        2.06810   0.00000   0.00000   0.00000   0.00000   2.06810
    R3        2.07350   0.00000   0.00000   0.00000  -0.00001   2.07349
    R4        2.07258   0.00000   0.00000   0.00000   0.00000   2.07258
    R5        2.84390   0.00000  -0.00001   0.00002   0.00000   2.84391
    R6        2.07783   0.00000   0.00000   0.00000   0.00000   2.07782
    R7        2.07741   0.00000   0.00000   0.00000   0.00000   2.07740
    R8        2.61581   0.00000   0.00000   0.00000   0.00001   2.61582
    R9        2.65344  -0.00001   0.00002  -0.00002   0.00000   2.65344
   R10        2.66468  -0.00001  -0.00002   0.00000  -0.00002   2.66467
   R11        2.03546   0.00000   0.00000  -0.00001   0.00000   2.03546
   R12        2.58102   0.00000  -0.00002   0.00001   0.00000   2.58102
   R13        1.91809   0.00000   0.00000   0.00000   0.00000   1.91809
   R14        2.54179   0.00000   0.00002  -0.00001   0.00001   2.54179
   R15        2.03610   0.00000   0.00000   0.00000   0.00000   2.03610
   R16        3.73945   0.00000   0.00000  -0.00002  -0.00002   3.73943
   R17        2.91929   0.00000  -0.00001   0.00000  -0.00001   2.91929
   R18        2.07341   0.00000   0.00000   0.00000   0.00000   2.07341
   R19        2.06804   0.00000   0.00000   0.00000   0.00000   2.06803
   R20        2.07262   0.00000   0.00000   0.00000   0.00000   2.07262
   R21        2.84368   0.00000   0.00000   0.00000   0.00000   2.84368
   R22        2.07782   0.00000   0.00000   0.00000   0.00001   2.07782
   R23        2.07753   0.00000   0.00000   0.00000   0.00000   2.07753
   R24        2.61588   0.00000   0.00000   0.00001   0.00002   2.61590
   R25        2.65382  -0.00001  -0.00001  -0.00002  -0.00003   2.65379
   R26        2.66379   0.00000   0.00000   0.00000  -0.00001   2.66378
   R27        2.03585   0.00000   0.00000   0.00000   0.00000   2.03585
   R28        2.58210   0.00000   0.00000   0.00001   0.00001   2.58211
   R29        1.91809   0.00000   0.00000   0.00000   0.00000   1.91809
   R30        2.54207  -0.00001   0.00000   0.00000   0.00000   2.54207
   R31        2.03671   0.00000   0.00000   0.00000   0.00000   2.03671
   R32        3.74636  -0.00001  -0.00002  -0.00004  -0.00005   3.74630
   R33        2.91666   0.00000   0.00000   0.00001   0.00001   2.91667
   R34        2.07298   0.00000   0.00000   0.00000   0.00000   2.07298
   R35        2.07291   0.00000   0.00000   0.00000   0.00000   2.07291
   R36        2.06802   0.00000   0.00000   0.00000   0.00000   2.06802
   R37        2.84439   0.00000   0.00001   0.00000   0.00001   2.84440
   R38        2.07808   0.00000   0.00000   0.00000  -0.00001   2.07807
   R39        2.07813   0.00000   0.00000   0.00000   0.00000   2.07812
   R40        2.61974  -0.00001  -0.00001   0.00000  -0.00001   2.61973
   R41        2.65394   0.00001   0.00002   0.00001   0.00003   2.65397
   R42        2.65462   0.00001   0.00002   0.00000   0.00002   2.65464
   R43        2.03511   0.00000   0.00000   0.00000   0.00000   2.03511
   R44        2.58250  -0.00001  -0.00002   0.00000  -0.00002   2.58248
   R45        1.91817   0.00000   0.00000   0.00000   0.00000   1.91817
   R46        2.54679   0.00000   0.00000   0.00000   0.00000   2.54680
   R47        2.03846   0.00000   0.00000   0.00000   0.00000   2.03846
   R48        3.74458   0.00000   0.00004   0.00002   0.00005   3.74463
   R49        1.84597   0.00002   0.00000   0.00001   0.00001   1.84598
   R50        1.84571   0.00000   0.00000   0.00000   0.00000   1.84571
   R51        3.83898   0.00000  -0.00005   0.00005   0.00000   3.83898
    A1        1.91624   0.00000  -0.00001   0.00000  -0.00001   1.91623
    A2        1.94721   0.00000  -0.00001  -0.00001  -0.00002   1.94719
    A3        1.94422   0.00000   0.00001   0.00001   0.00001   1.94423
    A4        1.87224   0.00000   0.00002   0.00000   0.00002   1.87227
    A5        1.87974   0.00000  -0.00001   0.00000  -0.00002   1.87972
    A6        1.90155   0.00000   0.00001   0.00000   0.00001   1.90157
    A7        1.96358   0.00000  -0.00001   0.00002   0.00001   1.96359
    A8        1.91118   0.00000  -0.00001  -0.00001  -0.00003   1.91115
    A9        1.90956   0.00000   0.00002  -0.00002   0.00000   1.90956
   A10        1.91241   0.00000  -0.00001   0.00002   0.00001   1.91242
   A11        1.90630   0.00000   0.00001   0.00000   0.00001   1.90631
   A12        1.85779   0.00000   0.00001  -0.00001  -0.00001   1.85779
   A13        2.29113  -0.00001  -0.00002   0.00000  -0.00002   2.29111
   A14        2.16486   0.00002   0.00001   0.00004   0.00004   2.16490
   A15        1.82707  -0.00001   0.00001  -0.00004  -0.00003   1.82704
   A16        1.91015   0.00001  -0.00001   0.00003   0.00002   1.91018
   A17        2.23446  -0.00001  -0.00002  -0.00003  -0.00005   2.23441
   A18        2.13848   0.00000   0.00003   0.00000   0.00003   2.13850
   A19        1.91394   0.00001  -0.00001   0.00003   0.00002   1.91396
   A20        2.18314   0.00000   0.00000  -0.00002  -0.00001   2.18313
   A21        2.18611   0.00000   0.00001  -0.00002  -0.00001   2.18610
   A22        1.90591   0.00000   0.00001  -0.00002  -0.00001   1.90590
   A23        2.17249   0.00000   0.00000   0.00002   0.00002   2.17251
   A24        2.20476   0.00000  -0.00001   0.00000  -0.00001   2.20475
   A25        1.86765   0.00000   0.00000  -0.00001  -0.00001   1.86765
   A26        2.07165   0.00001   0.00010   0.00003   0.00013   2.07179
   A27        2.32949  -0.00001  -0.00013  -0.00002  -0.00016   2.32934
   A28        1.94661   0.00000  -0.00001   0.00001   0.00000   1.94661
   A29        1.91624   0.00000   0.00000   0.00000   0.00000   1.91624
   A30        1.94460   0.00000   0.00000   0.00000   0.00001   1.94461
   A31        1.87299   0.00000  -0.00001   0.00000  -0.00001   1.87298
   A32        1.90154   0.00000   0.00002  -0.00001   0.00001   1.90155
   A33        1.87924   0.00000   0.00000   0.00000  -0.00001   1.87924
   A34        1.96189  -0.00001   0.00001  -0.00001  -0.00001   1.96189
   A35        1.91109   0.00000   0.00000   0.00001   0.00001   1.91109
   A36        1.91013   0.00000   0.00000   0.00001   0.00001   1.91013
   A37        1.91197   0.00000  -0.00001   0.00001  -0.00001   1.91197
   A38        1.90808   0.00000   0.00001   0.00000   0.00002   1.90809
   A39        1.85776   0.00000   0.00000  -0.00001  -0.00002   1.85775
   A40        2.28796  -0.00001  -0.00004  -0.00001  -0.00004   2.28791
   A41        2.16804   0.00001   0.00004   0.00000   0.00004   2.16808
   A42        1.82713   0.00000   0.00000   0.00000   0.00000   1.82713
   A43        1.91019   0.00000  -0.00001   0.00001   0.00000   1.91019
   A44        2.23320  -0.00001  -0.00002  -0.00001  -0.00003   2.23317
   A45        2.13972   0.00001   0.00002   0.00000   0.00002   2.13974
   A46        1.91383   0.00001   0.00001  -0.00001   0.00000   1.91383
   A47        2.18358   0.00000   0.00001   0.00001   0.00002   2.18360
   A48        2.18577  -0.00001  -0.00002   0.00000  -0.00002   2.18576
   A49        1.90524   0.00000  -0.00001   0.00002   0.00001   1.90524
   A50        2.17305   0.00000   0.00000  -0.00002  -0.00001   2.17304
   A51        2.20489   0.00000   0.00001   0.00000   0.00001   2.20490
   A52        1.86836   0.00000   0.00001  -0.00002  -0.00001   1.86835
   A53        2.06671   0.00000   0.00001  -0.00001   0.00001   2.06672
   A54        2.33972   0.00000  -0.00004   0.00001  -0.00003   2.33970
   A55        1.94634   0.00000   0.00000  -0.00001  -0.00001   1.94633
   A56        1.94627   0.00000   0.00000   0.00000   0.00000   1.94627
   A57        1.91647   0.00000   0.00001   0.00000   0.00001   1.91648
   A58        1.89853   0.00000   0.00000   0.00000   0.00001   1.89854
   A59        1.87688   0.00000  -0.00001   0.00000  -0.00001   1.87687
   A60        1.87671   0.00000   0.00000   0.00000   0.00000   1.87672
   A61        1.96920   0.00000   0.00000   0.00000  -0.00001   1.96919
   A62        1.90942   0.00000   0.00000   0.00001   0.00001   1.90943
   A63        1.91008   0.00000   0.00000   0.00000  -0.00001   1.91007
   A64        1.90747   0.00000   0.00000   0.00000   0.00000   1.90748
   A65        1.90774   0.00000   0.00000  -0.00001  -0.00001   1.90773
   A66        1.85653   0.00000   0.00001   0.00001   0.00002   1.85654
   A67        2.29900   0.00001   0.00003   0.00000   0.00003   2.29904
   A68        2.15483  -0.00001  -0.00002  -0.00001  -0.00004   2.15479
   A69        1.82935   0.00000  -0.00001   0.00001   0.00000   1.82936
   A70        1.90691   0.00000   0.00001  -0.00001   0.00000   1.90690
   A71        2.24118   0.00000  -0.00001   0.00001   0.00000   2.24118
   A72        2.13510   0.00000   0.00000   0.00000   0.00000   2.13510
   A73        1.91311   0.00000   0.00000  -0.00001  -0.00001   1.91310
   A74        2.18435   0.00000  -0.00001   0.00000  -0.00001   2.18434
   A75        2.18571   0.00000   0.00001   0.00001   0.00002   2.18573
   A76        1.90133   0.00000   0.00001   0.00001   0.00001   1.90134
   A77        2.17097   0.00000   0.00001  -0.00001   0.00001   2.17098
   A78        2.21086   0.00000  -0.00002   0.00000  -0.00002   2.21084
   A79        1.87408   0.00000  -0.00001   0.00000   0.00000   1.87407
   A80        2.14910   0.00000   0.00000   0.00001   0.00001   2.14911
   A81        2.25998   0.00000   0.00001  -0.00001  -0.00001   2.25997
   A82        1.96995  -0.00001   0.00003  -0.00004  -0.00001   1.96993
   A83        2.15912   0.00000  -0.00002   0.00001  -0.00002   2.15911
   A84        2.14658   0.00001   0.00003   0.00005   0.00008   2.14666
   A85        2.54166   0.00000  -0.00004   0.00001  -0.00003   2.54163
   A86        1.71787   0.00000   0.00008  -0.00001   0.00007   1.71794
   A87        1.56184   0.00000  -0.00003   0.00001  -0.00001   1.56182
   A88        1.69725   0.00000   0.00004   0.00000   0.00004   1.69729
   A89        1.55821   0.00001   0.00007   0.00005   0.00012   1.55832
   A90        2.69831  -0.00001  -0.00026  -0.00010  -0.00036   2.69795
    D1       -3.12928   0.00000   0.00003   0.00000   0.00002  -3.12926
    D2        1.02282   0.00000   0.00006  -0.00003   0.00003   1.02285
    D3       -1.00713   0.00000   0.00004   0.00000   0.00004  -1.00708
    D4        1.08069   0.00000   0.00002   0.00000   0.00002   1.08071
    D5       -1.05039   0.00000   0.00005  -0.00003   0.00002  -1.05037
    D6       -3.08034   0.00000   0.00004   0.00000   0.00004  -3.08030
    D7       -1.04862   0.00000   0.00001   0.00000   0.00001  -1.04861
    D8        3.10349   0.00000   0.00004  -0.00003   0.00001   3.10349
    D9        1.07354   0.00000   0.00003   0.00000   0.00003   1.07356
   D10       -0.17375   0.00000  -0.00009   0.00008  -0.00001  -0.17375
   D11        2.94788   0.00000  -0.00005   0.00002  -0.00003   2.94785
   D12        1.95664   0.00000  -0.00013   0.00010  -0.00003   1.95661
   D13       -1.20492   0.00000  -0.00008   0.00003  -0.00005  -1.20497
   D14       -2.29775   0.00000  -0.00011   0.00009  -0.00002  -2.29778
   D15        0.82387   0.00000  -0.00007   0.00003  -0.00004   0.82383
   D16        3.11571   0.00000   0.00004  -0.00005  -0.00001   3.11569
   D17       -0.01127   0.00000   0.00007  -0.00009  -0.00002  -0.01130
   D18       -0.00878   0.00000   0.00000   0.00000   0.00000  -0.00878
   D19       -3.13576   0.00000   0.00003  -0.00004  -0.00001  -3.13577
   D20       -3.11593   0.00000  -0.00002   0.00004   0.00001  -3.11592
   D21        0.02694   0.00000  -0.00003   0.00003   0.00000   0.02694
   D22        0.01015   0.00000   0.00001  -0.00001   0.00000   0.01014
   D23       -3.13016   0.00000   0.00000  -0.00002  -0.00001  -3.13018
   D24        0.00439   0.00000  -0.00001   0.00001   0.00000   0.00439
   D25       -2.97979   0.00000   0.00018   0.00000   0.00017  -2.97962
   D26        3.13233   0.00000  -0.00004   0.00005   0.00001   3.13234
   D27        0.14815   0.00000   0.00015   0.00003   0.00018   0.14833
   D28       -0.00782   0.00000  -0.00002   0.00002   0.00000  -0.00782
   D29        3.12597   0.00000   0.00007  -0.00001   0.00006   3.12604
   D30        3.13249   0.00000  -0.00001   0.00002   0.00001   3.13250
   D31       -0.01690   0.00000   0.00008   0.00000   0.00008  -0.01683
   D32        0.00212   0.00000   0.00001  -0.00001   0.00000   0.00212
   D33        2.95310   0.00000  -0.00018   0.00001  -0.00017   2.95293
   D34       -3.13149   0.00000  -0.00008   0.00001  -0.00006  -3.13155
   D35       -0.18052   0.00000  -0.00027   0.00003  -0.00024  -0.18075
   D36        0.45940   0.00000  -0.00017   0.00004  -0.00013   0.45926
   D37        2.48846   0.00000   0.00001   0.00004   0.00004   2.48850
   D38       -1.07600  -0.00001  -0.00025  -0.00007  -0.00032  -1.07632
   D39       -2.47415   0.00000   0.00005   0.00002   0.00007  -2.47408
   D40       -0.44509   0.00000   0.00023   0.00002   0.00024  -0.44484
   D41        2.27364   0.00000  -0.00003  -0.00008  -0.00012   2.27352
   D42       -1.07910   0.00000   0.00001   0.00001   0.00002  -1.07908
   D43        1.05022   0.00000   0.00000   0.00001   0.00001   1.05024
   D44        3.08041   0.00000   0.00000   0.00000   0.00000   3.08041
   D45        3.13033   0.00000   0.00003   0.00000   0.00003   3.13036
   D46       -1.02354   0.00000   0.00002   0.00000   0.00002  -1.02351
   D47        1.00664   0.00000   0.00001   0.00000   0.00001   1.00666
   D48        1.05004   0.00000   0.00003   0.00000   0.00004   1.05008
   D49       -3.10382   0.00000   0.00002   0.00001   0.00003  -3.10380
   D50       -1.07364   0.00000   0.00001   0.00000   0.00001  -1.07363
   D51        0.13960   0.00000  -0.00025   0.00004  -0.00021   0.13939
   D52       -2.98811   0.00000  -0.00033  -0.00002  -0.00035  -2.98846
   D53       -1.98922   0.00000  -0.00025   0.00003  -0.00021  -1.98943
   D54        1.16626   0.00000  -0.00033  -0.00002  -0.00035   1.16591
   D55        2.26445   0.00000  -0.00024   0.00005  -0.00020   2.26426
   D56       -0.86326   0.00000  -0.00032  -0.00001  -0.00034  -0.86360
   D57       -3.12314   0.00000  -0.00010  -0.00003  -0.00012  -3.12327
   D58        0.00464   0.00000  -0.00015  -0.00002  -0.00017   0.00447
   D59        0.00658   0.00000  -0.00003   0.00002   0.00000   0.00658
   D60        3.13437   0.00000  -0.00008   0.00003  -0.00005   3.13432
   D61        3.12267   0.00000   0.00008   0.00002   0.00010   3.12277
   D62       -0.02268   0.00000   0.00003   0.00009   0.00011  -0.02257
   D63       -0.00811   0.00000   0.00002  -0.00003  -0.00001  -0.00812
   D64        3.12973   0.00000  -0.00003   0.00004   0.00000   3.12973
   D65       -0.00279   0.00000   0.00003  -0.00001   0.00002  -0.00277
   D66        3.01922   0.00000  -0.00007  -0.00013  -0.00019   3.01903
   D67       -3.13146   0.00000   0.00008  -0.00001   0.00006  -3.13139
   D68       -0.10945   0.00000  -0.00002  -0.00013  -0.00015  -0.10960
   D69        0.00670   0.00000   0.00000   0.00002   0.00003   0.00673
   D70       -3.12977   0.00000  -0.00006   0.00003  -0.00003  -3.12980
   D71       -3.13113   0.00000   0.00005  -0.00004   0.00001  -3.13112
   D72        0.01559   0.00000   0.00000  -0.00004  -0.00005   0.01554
   D73       -0.00241   0.00000  -0.00002  -0.00001  -0.00003  -0.00244
   D74       -2.99747   0.00000   0.00009   0.00014   0.00023  -2.99724
   D75        3.13395   0.00000   0.00004  -0.00001   0.00003   3.13398
   D76        0.13888   0.00000   0.00015   0.00013   0.00029   0.13917
   D77       -0.28047   0.00000   0.00047   0.00003   0.00051  -0.27996
   D78       -2.31524   0.00000   0.00029   0.00004   0.00033  -2.31491
   D79        1.25605   0.00000   0.00053   0.00012   0.00065   1.25671
   D80        2.70174   0.00000   0.00035  -0.00012   0.00023   2.70197
   D81        0.66697   0.00000   0.00016  -0.00012   0.00004   0.66702
   D82       -2.04492   0.00000   0.00041  -0.00003   0.00037  -2.04455
   D83       -1.06408   0.00000  -0.00002  -0.00001  -0.00004  -1.06412
   D84        3.09178   0.00000  -0.00002  -0.00002  -0.00005   3.09174
   D85        1.06406   0.00000  -0.00003  -0.00003  -0.00007   1.06400
   D86        1.06217   0.00000  -0.00002  -0.00001  -0.00003   1.06214
   D87       -1.06515   0.00000  -0.00002  -0.00002  -0.00004  -1.06519
   D88       -3.09287   0.00000  -0.00003  -0.00003  -0.00006  -3.09293
   D89        3.14051   0.00000  -0.00002  -0.00001  -0.00003   3.14049
   D90        1.01319   0.00000  -0.00002  -0.00002  -0.00003   1.01316
   D91       -1.01453   0.00000  -0.00003  -0.00003  -0.00005  -1.01458
   D92       -0.00599   0.00000   0.00015   0.00007   0.00021  -0.00578
   D93        3.13624   0.00000   0.00012   0.00003   0.00015   3.13639
   D94        2.12243   0.00000   0.00015   0.00008   0.00023   2.12265
   D95       -1.01852   0.00000   0.00012   0.00004   0.00016  -1.01836
   D96       -2.13545   0.00000   0.00016   0.00008   0.00024  -2.13521
   D97        1.00678   0.00000   0.00013   0.00004   0.00018   1.00696
   D98       -3.14012   0.00000  -0.00002  -0.00003  -0.00005  -3.14017
   D99        0.00197   0.00000  -0.00002  -0.00004  -0.00007   0.00191
   D100       0.00091   0.00000   0.00001   0.00000   0.00000   0.00092
   D101      -3.14018   0.00000   0.00000  -0.00001  -0.00001  -3.14019
   D102       3.14013   0.00000   0.00000   0.00002   0.00002   3.14015
   D103      -0.00693   0.00000   0.00002   0.00003   0.00005  -0.00688
   D104      -0.00096   0.00000  -0.00002  -0.00001  -0.00003  -0.00099
   D105       3.13516   0.00000   0.00000   0.00000   0.00000   3.13516
   D106      -0.00055   0.00000   0.00001   0.00001   0.00002  -0.00053
   D107      -3.13429   0.00000   0.00000   0.00003   0.00002  -3.13427
   D108       3.14058   0.00000   0.00001   0.00002   0.00003   3.14061
   D109       0.00684   0.00000   0.00000   0.00003   0.00004   0.00687
   D110       0.00066   0.00000   0.00002   0.00002   0.00004   0.00070
   D111       3.13569   0.00000   0.00001   0.00000   0.00001   3.13571
   D112      -3.13546   0.00000   0.00001   0.00000   0.00001  -3.13545
   D113      -0.00042   0.00000   0.00000  -0.00001  -0.00002  -0.00044
   D114      -0.00007   0.00000  -0.00002  -0.00002  -0.00004  -0.00011
   D115       3.13300   0.00000  -0.00001  -0.00003  -0.00004   3.13296
   D116      -3.13491   0.00000  -0.00001   0.00000  -0.00001  -3.13493
   D117      -0.00184   0.00000   0.00000  -0.00002  -0.00001  -0.00185
   D118      -1.47460   0.00000   0.00007   0.00010   0.00017  -1.47443
   D119       1.13134   0.00000   0.00008   0.00011   0.00019   1.13153
   D120       2.94263   0.00001   0.00016   0.00016   0.00032   2.94296
   D121       1.67671   0.00000   0.00005   0.00011   0.00017   1.67688
   D122      -2.00054   0.00000   0.00007   0.00012   0.00019  -2.00035
   D123      -0.18925   0.00000   0.00015   0.00018   0.00033  -0.18892
   D124      -0.40824   0.00000   0.00002   0.00021   0.00023  -0.40801
   D125      -2.95028   0.00000   0.00006   0.00020   0.00026  -2.95002
   D126       1.49124   0.00000  -0.00003   0.00015   0.00012   1.49136
   D127       2.87445   0.00000  -0.00030   0.00005  -0.00025   2.87420
   D128       0.33241   0.00000  -0.00026   0.00005  -0.00021   0.33220
   D129      -1.50925   0.00000  -0.00035  -0.00001  -0.00036  -1.50961
         Item               Value     Threshold  Converged?
 Maximum Force            0.000017     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.001545     0.001800     YES
 RMS     Displacement     0.000349     0.001200     YES
 Predicted change in Energy=-1.260725D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -2.757          -DE/DX =    0.0                 !
 ! Y1    R(1,-2)                -2.9259         -DE/DX =    0.0                 !
 ! Z1    R(1,-3)                 3.0485         -DE/DX =    0.0                 !
 ! X8    R(8,-1)                -1.588          -DE/DX =    0.0                 !
 ! Y8    R(8,-2)                 3.9686         -DE/DX =    0.0                 !
 ! Z8    R(8,-3)                 2.8394         -DE/DX =    0.0                 !
 ! X15   R(15,-1)                5.7605         -DE/DX =    0.0                 !
 ! Y15   R(15,-2)                0.2229         -DE/DX =    0.0                 !
 ! Z15   R(15,-3)                2.2326         -DE/DX =    0.0                 !
 ! R1    R(1,2)                  1.5449         -DE/DX =    0.0                 !
 ! R2    R(1,22)                 1.0944         -DE/DX =    0.0                 !
 ! R3    R(1,23)                 1.0972         -DE/DX =    0.0                 !
 ! R4    R(1,24)                 1.0968         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5049         -DE/DX =    0.0                 !
 ! R6    R(2,25)                 1.0995         -DE/DX =    0.0                 !
 ! R7    R(2,26)                 1.0993         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.3842         -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.4041         -DE/DX =    0.0                 !
 ! R10   R(4,7)                  1.4101         -DE/DX =    0.0                 !
 ! R11   R(4,27)                 1.0771         -DE/DX =    0.0                 !
 ! R12   R(5,6)                  1.3658         -DE/DX =    0.0                 !
 ! R13   R(5,28)                 1.015          -DE/DX =    0.0                 !
 ! R14   R(6,7)                  1.3451         -DE/DX =    0.0                 !
 ! R15   R(6,29)                 1.0775         -DE/DX =    0.0                 !
 ! R16   R(7,49)                 1.9788         -DE/DX =    0.0                 !
 ! R17   R(8,9)                  1.5448         -DE/DX =    0.0                 !
 ! R18   R(8,30)                 1.0972         -DE/DX =    0.0                 !
 ! R19   R(8,31)                 1.0944         -DE/DX =    0.0                 !
 ! R20   R(8,32)                 1.0968         -DE/DX =    0.0                 !
 ! R21   R(9,10)                 1.5048         -DE/DX =    0.0                 !
 ! R22   R(9,33)                 1.0995         -DE/DX =    0.0                 !
 ! R23   R(9,34)                 1.0994         -DE/DX =    0.0                 !
 ! R24   R(10,11)                1.3843         -DE/DX =    0.0                 !
 ! R25   R(10,12)                1.4043         -DE/DX =    0.0                 !
 ! R26   R(11,14)                1.4096         -DE/DX =    0.0                 !
 ! R27   R(11,35)                1.0773         -DE/DX =    0.0                 !
 ! R28   R(12,13)                1.3664         -DE/DX =    0.0                 !
 ! R29   R(12,36)                1.015          -DE/DX =    0.0                 !
 ! R30   R(13,14)                1.3452         -DE/DX =    0.0                 !
 ! R31   R(13,37)                1.0778         -DE/DX =    0.0                 !
 ! R32   R(14,49)                1.9825         -DE/DX =    0.0                 !
 ! R33   R(15,16)                1.5434         -DE/DX =    0.0                 !
 ! R34   R(15,38)                1.097          -DE/DX =    0.0                 !
 ! R35   R(15,39)                1.0969         -DE/DX =    0.0                 !
 ! R36   R(15,40)                1.0943         -DE/DX =    0.0                 !
 ! R37   R(16,17)                1.5052         -DE/DX =    0.0                 !
 ! R38   R(16,41)                1.0997         -DE/DX =    0.0                 !
 ! R39   R(16,42)                1.0997         -DE/DX =    0.0                 !
 ! R40   R(17,18)                1.3863         -DE/DX =    0.0                 !
 ! R41   R(17,19)                1.4044         -DE/DX =    0.0                 !
 ! R42   R(18,21)                1.4048         -DE/DX =    0.0                 !
 ! R43   R(18,43)                1.0769         -DE/DX =    0.0                 !
 ! R44   R(19,20)                1.3666         -DE/DX =    0.0                 !
 ! R45   R(19,44)                1.0151         -DE/DX =    0.0                 !
 ! R46   R(20,21)                1.3477         -DE/DX =    0.0                 !
 ! R47   R(20,45)                1.0787         -DE/DX =    0.0                 !
 ! R48   R(21,49)                1.9815         -DE/DX =    0.0                 !
 ! R49   R(46,47)                0.9768         -DE/DX =    0.0                 !
 ! R50   R(46,48)                0.9767         -DE/DX =    0.0                 !
 ! R51   R(46,49)                2.0315         -DE/DX =    0.0                 !
 ! A1    A(2,1,22)             109.7927         -DE/DX =    0.0                 !
 ! A2    A(2,1,23)             111.5672         -DE/DX =    0.0                 !
 ! A3    A(2,1,24)             111.3955         -DE/DX =    0.0                 !
 ! A4    A(22,1,23)            107.2717         -DE/DX =    0.0                 !
 ! A5    A(22,1,24)            107.7012         -DE/DX =    0.0                 !
 ! A6    A(23,1,24)            108.9509         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              112.5048         -DE/DX =    0.0                 !
 ! A8    A(1,2,25)             109.5025         -DE/DX =    0.0                 !
 ! A9    A(1,2,26)             109.4097         -DE/DX =    0.0                 !
 ! A10   A(3,2,25)             109.573          -DE/DX =    0.0                 !
 ! A11   A(3,2,26)             109.2231         -DE/DX =    0.0                 !
 ! A12   A(25,2,26)            106.4438         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              131.2722         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              124.0372         -DE/DX =    0.0                 !
 ! A15   A(4,3,5)              104.6833         -DE/DX =    0.0                 !
 ! A16   A(3,4,7)              109.4437         -DE/DX =    0.0                 !
 ! A17   A(3,4,27)             128.0252         -DE/DX =    0.0                 !
 ! A18   A(7,4,27)             122.5257         -DE/DX =    0.0                 !
 ! A19   A(3,5,6)              109.6605         -DE/DX =    0.0                 !
 ! A20   A(3,5,28)             125.0847         -DE/DX =    0.0                 !
 ! A21   A(6,5,28)             125.2548         -DE/DX =    0.0                 !
 ! A22   A(5,6,7)              109.2007         -DE/DX =    0.0                 !
 ! A23   A(5,6,29)             124.4743         -DE/DX =    0.0                 !
 ! A24   A(7,6,29)             126.3233         -DE/DX =    0.0                 !
 ! A25   A(4,7,6)              107.0086         -DE/DX =    0.0                 !
 ! A26   A(4,7,49)             118.6971         -DE/DX =    0.0                 !
 ! A27   A(6,7,49)             133.47           -DE/DX =    0.0                 !
 ! A28   A(9,8,30)             111.5325         -DE/DX =    0.0                 !
 ! A29   A(9,8,31)             109.7925         -DE/DX =    0.0                 !
 ! A30   A(9,8,32)             111.4176         -DE/DX =    0.0                 !
 ! A31   A(30,8,31)            107.3145         -DE/DX =    0.0                 !
 ! A32   A(30,8,32)            108.9504         -DE/DX =    0.0                 !
 ! A33   A(31,8,32)            107.6727         -DE/DX =    0.0                 !
 ! A34   A(8,9,10)             112.4083         -DE/DX =    0.0                 !
 ! A35   A(8,9,33)             109.4972         -DE/DX =    0.0                 !
 ! A36   A(8,9,34)             109.4423         -DE/DX =    0.0                 !
 ! A37   A(10,9,33)            109.548          -DE/DX =    0.0                 !
 ! A38   A(10,9,34)            109.3247         -DE/DX =    0.0                 !
 ! A39   A(33,9,34)            106.442          -DE/DX =    0.0                 !
 ! A40   A(9,10,11)            131.0902         -DE/DX =    0.0                 !
 ! A41   A(9,10,12)            124.2194         -DE/DX =    0.0                 !
 ! A42   A(11,10,12)           104.6868         -DE/DX =    0.0                 !
 ! A43   A(10,11,14)           109.4457         -DE/DX =    0.0                 !
 ! A44   A(10,11,35)           127.9527         -DE/DX =    0.0                 !
 ! A45   A(14,11,35)           122.5967         -DE/DX =    0.0                 !
 ! A46   A(10,12,13)           109.6542         -DE/DX =    0.0                 !
 ! A47   A(10,12,36)           125.1099         -DE/DX =    0.0                 !
 ! A48   A(13,12,36)           125.2356         -DE/DX =    0.0                 !
 ! A49   A(12,13,14)           109.1619         -DE/DX =    0.0                 !
 ! A50   A(12,13,37)           124.5066         -DE/DX =    0.0                 !
 ! A51   A(14,13,37)           126.3308         -DE/DX =    0.0                 !
 ! A52   A(11,14,13)           107.0493         -DE/DX =    0.0                 !
 ! A53   A(11,14,49)           118.4137         -DE/DX =    0.0                 !
 ! A54   A(13,14,49)           134.0562         -DE/DX =    0.0                 !
 ! A55   A(16,15,38)           111.5173         -DE/DX =    0.0                 !
 ! A56   A(16,15,39)           111.5133         -DE/DX =    0.0                 !
 ! A57   A(16,15,40)           109.8058         -DE/DX =    0.0                 !
 ! A58   A(38,15,39)           108.7777         -DE/DX =    0.0                 !
 ! A59   A(38,15,40)           107.5373         -DE/DX =    0.0                 !
 ! A60   A(39,15,40)           107.5278         -DE/DX =    0.0                 !
 ! A61   A(15,16,17)           112.8266         -DE/DX =    0.0                 !
 ! A62   A(15,16,41)           109.4016         -DE/DX =    0.0                 !
 ! A63   A(15,16,42)           109.4395         -DE/DX =    0.0                 !
 ! A64   A(17,16,41)           109.2901         -DE/DX =    0.0                 !
 ! A65   A(17,16,42)           109.3057         -DE/DX =    0.0                 !
 ! A66   A(41,16,42)           106.3711         -DE/DX =    0.0                 !
 ! A67   A(16,17,18)           131.7232         -DE/DX =    0.0                 !
 ! A68   A(16,17,19)           123.4625         -DE/DX =    0.0                 !
 ! A69   A(18,17,19)           104.8143         -DE/DX =    0.0                 !
 ! A70   A(17,18,21)           109.2576         -DE/DX =    0.0                 !
 ! A71   A(17,18,43)           128.4101         -DE/DX =    0.0                 !
 ! A72   A(21,18,43)           122.3322         -DE/DX =    0.0                 !
 ! A73   A(17,19,20)           109.6131         -DE/DX =    0.0                 !
 ! A74   A(17,19,44)           125.1543         -DE/DX =    0.0                 !
 ! A75   A(20,19,44)           125.2318         -DE/DX =    0.0                 !
 ! A76   A(19,20,21)           108.9383         -DE/DX =    0.0                 !
 ! A77   A(19,20,45)           124.3876         -DE/DX =    0.0                 !
 ! A78   A(21,20,45)           126.673          -DE/DX =    0.0                 !
 ! A79   A(18,21,20)           107.3767         -DE/DX =    0.0                 !
 ! A80   A(18,21,49)           123.1341         -DE/DX =    0.0                 !
 ! A81   A(20,21,49)           129.4873         -DE/DX =    0.0                 !
 ! A82   A(47,46,48)           112.8697         -DE/DX =    0.0                 !
 ! A83   A(47,46,49)           123.7087         -DE/DX =    0.0                 !
 ! A84   A(48,46,49)           122.9897         -DE/DX =    0.0                 !
 ! A85   A(7,49,14)            145.6266         -DE/DX =    0.0                 !
 ! A86   A(7,49,21)             98.4265         -DE/DX =    0.0                 !
 ! A87   A(7,49,46)             89.4867         -DE/DX =    0.0                 !
 ! A88   A(14,49,21)            97.2455         -DE/DX =    0.0                 !
 ! A89   A(14,49,46)            89.2788         -DE/DX =    0.0                 !
 ! A90   A(21,49,46)           154.6018         -DE/DX =    0.0                 !
 ! D1    D(22,1,2,3)          -179.2946         -DE/DX =    0.0                 !
 ! D2    D(22,1,2,25)           58.6034         -DE/DX =    0.0                 !
 ! D3    D(22,1,2,26)          -57.7041         -DE/DX =    0.0                 !
 ! D4    D(23,1,2,3)            61.9189         -DE/DX =    0.0                 !
 ! D5    D(23,1,2,25)          -60.1831         -DE/DX =    0.0                 !
 ! D6    D(23,1,2,26)         -176.4906         -DE/DX =    0.0                 !
 ! D7    D(24,1,2,3)           -60.0813         -DE/DX =    0.0                 !
 ! D8    D(24,1,2,25)          177.8167         -DE/DX =    0.0                 !
 ! D9    D(24,1,2,26)           61.5092         -DE/DX =    0.0                 !
 ! D10   D(1,2,3,4)             -9.955          -DE/DX =    0.0                 !
 ! D11   D(1,2,3,5)            168.901          -DE/DX =    0.0                 !
 ! D12   D(25,2,3,4)           112.1071         -DE/DX =    0.0                 !
 ! D13   D(25,2,3,5)           -69.0368         -DE/DX =    0.0                 !
 ! D14   D(26,2,3,4)          -131.6516         -DE/DX =    0.0                 !
 ! D15   D(26,2,3,5)            47.2045         -DE/DX =    0.0                 !
 ! D16   D(2,3,4,7)            178.5167         -DE/DX =    0.0                 !
 ! D17   D(2,3,4,27)            -0.6459         -DE/DX =    0.0                 !
 ! D18   D(5,3,4,7)             -0.5033         -DE/DX =    0.0                 !
 ! D19   D(5,3,4,27)          -179.666          -DE/DX =    0.0                 !
 ! D20   D(2,3,5,6)           -178.5299         -DE/DX =    0.0                 !
 ! D21   D(2,3,5,28)             1.5435         -DE/DX =    0.0                 !
 ! D22   D(4,3,5,6)              0.5813         -DE/DX =    0.0                 !
 ! D23   D(4,3,5,28)          -179.3452         -DE/DX =    0.0                 !
 ! D24   D(3,4,7,6)              0.2517         -DE/DX =    0.0                 !
 ! D25   D(3,4,7,49)          -170.7296         -DE/DX =    0.0                 !
 ! D26   D(27,4,7,6)           179.4694         -DE/DX =    0.0                 !
 ! D27   D(27,4,7,49)            8.4881         -DE/DX =    0.0                 !
 ! D28   D(3,5,6,7)             -0.448          -DE/DX =    0.0                 !
 ! D29   D(3,5,6,29)           179.105          -DE/DX =    0.0                 !
 ! D30   D(28,5,6,7)           179.4784         -DE/DX =    0.0                 !
 ! D31   D(28,5,6,29)           -0.9686         -DE/DX =    0.0                 !
 ! D32   D(5,6,7,4)              0.1215         -DE/DX =    0.0                 !
 ! D33   D(5,6,7,49)           169.1999         -DE/DX =    0.0                 !
 ! D34   D(29,6,7,4)          -179.4211         -DE/DX =    0.0                 !
 ! D35   D(29,6,7,49)          -10.3428         -DE/DX =    0.0                 !
 ! D36   D(4,7,49,14)           26.3215         -DE/DX =    0.0                 !
 ! D37   D(4,7,49,21)          142.5781         -DE/DX =    0.0                 !
 ! D38   D(4,7,49,46)          -61.6503         -DE/DX =    0.0                 !
 ! D39   D(6,7,49,14)         -141.7583         -DE/DX =    0.0                 !
 ! D40   D(6,7,49,21)          -25.5017         -DE/DX =    0.0                 !
 ! D41   D(6,7,49,46)          130.27           -DE/DX =    0.0                 !
 ! D42   D(30,8,9,10)          -61.8277         -DE/DX =    0.0                 !
 ! D43   D(30,8,9,33)           60.1734         -DE/DX =    0.0                 !
 ! D44   D(30,8,9,34)          176.4943         -DE/DX =    0.0                 !
 ! D45   D(31,8,9,10)          179.3545         -DE/DX =    0.0                 !
 ! D46   D(31,8,9,33)          -58.6444         -DE/DX =    0.0                 !
 ! D47   D(31,8,9,34)           57.6765         -DE/DX =    0.0                 !
 ! D48   D(32,8,9,10)           60.1629         -DE/DX =    0.0                 !
 ! D49   D(32,8,9,33)         -177.8361         -DE/DX =    0.0                 !
 ! D50   D(32,8,9,34)          -61.5151         -DE/DX =    0.0                 !
 ! D51   D(8,9,10,11)            7.9986         -DE/DX =    0.0                 !
 ! D52   D(8,9,10,12)         -171.206          -DE/DX =    0.0                 !
 ! D53   D(33,9,10,11)        -113.9737         -DE/DX =    0.0                 !
 ! D54   D(33,9,10,12)          66.8217         -DE/DX =    0.0                 !
 ! D55   D(34,9,10,11)         129.7436         -DE/DX =    0.0                 !
 ! D56   D(34,9,10,12)         -49.461          -DE/DX =    0.0                 !
 ! D57   D(9,10,11,14)        -178.943          -DE/DX =    0.0                 !
 ! D58   D(9,10,11,35)           0.266          -DE/DX =    0.0                 !
 ! D59   D(12,10,11,14)          0.3771         -DE/DX =    0.0                 !
 ! D60   D(12,10,11,35)        179.5861         -DE/DX =    0.0                 !
 ! D61   D(9,10,12,13)         178.9158         -DE/DX =    0.0                 !
 ! D62   D(9,10,12,36)          -1.2995         -DE/DX =    0.0                 !
 ! D63   D(11,10,12,13)         -0.4645         -DE/DX =    0.0                 !
 ! D64   D(11,10,12,36)        179.3203         -DE/DX =    0.0                 !
 ! D65   D(10,11,14,13)         -0.1596         -DE/DX =    0.0                 !
 ! D66   D(10,11,14,49)        172.9887         -DE/DX =    0.0                 !
 ! D67   D(35,11,14,13)       -179.4192         -DE/DX =    0.0                 !
 ! D68   D(35,11,14,49)         -6.2709         -DE/DX =    0.0                 !
 ! D69   D(10,12,13,14)          0.3841         -DE/DX =    0.0                 !
 ! D70   D(10,12,13,37)       -179.3225         -DE/DX =    0.0                 !
 ! D71   D(36,12,13,14)       -179.4003         -DE/DX =    0.0                 !
 ! D72   D(36,12,13,37)          0.8931         -DE/DX =    0.0                 !
 ! D73   D(12,13,14,11)         -0.138          -DE/DX =    0.0                 !
 ! D74   D(12,13,14,49)       -171.7425         -DE/DX =    0.0                 !
 ! D75   D(37,13,14,11)        179.5619         -DE/DX =    0.0                 !
 ! D76   D(37,13,14,49)          7.9574         -DE/DX =    0.0                 !
 ! D77   D(11,14,49,7)         -16.0695         -DE/DX =    0.0                 !
 ! D78   D(11,14,49,21)       -132.6533         -DE/DX =    0.0                 !
 ! D79   D(11,14,49,46)         71.9665         -DE/DX =    0.0                 !
 ! D80   D(13,14,49,7)         154.7986         -DE/DX =    0.0                 !
 ! D81   D(13,14,49,21)         38.2148         -DE/DX =    0.0                 !
 ! D82   D(13,14,49,46)       -117.1654         -DE/DX =    0.0                 !
 ! D83   D(38,15,16,17)        -60.9672         -DE/DX =    0.0                 !
 ! D84   D(38,15,16,41)        177.1462         -DE/DX =    0.0                 !
 ! D85   D(38,15,16,42)         60.9664         -DE/DX =    0.0                 !
 ! D86   D(39,15,16,17)         60.8581         -DE/DX =    0.0                 !
 ! D87   D(39,15,16,41)        -61.0285         -DE/DX =    0.0                 !
 ! D88   D(39,15,16,42)       -177.2083         -DE/DX =    0.0                 !
 ! D89   D(40,15,16,17)        179.9382         -DE/DX =    0.0                 !
 ! D90   D(40,15,16,41)         58.0516         -DE/DX =    0.0                 !
 ! D91   D(40,15,16,42)        -58.1282         -DE/DX =    0.0                 !
 ! D92   D(15,16,17,18)         -0.3434         -DE/DX =    0.0                 !
 ! D93   D(15,16,17,19)        179.6935         -DE/DX =    0.0                 !
 ! D94   D(41,16,17,18)        121.6061         -DE/DX =    0.0                 !
 ! D95   D(41,16,17,19)        -58.357          -DE/DX =    0.0                 !
 ! D96   D(42,16,17,18)       -122.3524         -DE/DX =    0.0                 !
 ! D97   D(42,16,17,19)         57.6845         -DE/DX =    0.0                 !
 ! D98   D(16,17,18,21)       -179.9158         -DE/DX =    0.0                 !
 ! D99   D(16,17,18,43)          0.113          -DE/DX =    0.0                 !
 ! D100  D(19,17,18,21)          0.0524         -DE/DX =    0.0                 !
 ! D101  D(19,17,18,43)       -179.9188         -DE/DX =    0.0                 !
 ! D102  D(16,17,19,20)        179.9163         -DE/DX =    0.0                 !
 ! D103  D(16,17,19,44)         -0.3972         -DE/DX =    0.0                 !
 ! D104  D(18,17,19,20)         -0.0552         -DE/DX =    0.0                 !
 ! D105  D(18,17,19,44)        179.6312         -DE/DX =    0.0                 !
 ! D106  D(17,18,21,20)         -0.0315         -DE/DX =    0.0                 !
 ! D107  D(17,18,21,49)       -179.5817         -DE/DX =    0.0                 !
 ! D108  D(43,18,21,20)        179.9418         -DE/DX =    0.0                 !
 ! D109  D(43,18,21,49)          0.3917         -DE/DX =    0.0                 !
 ! D110  D(17,19,20,21)          0.0376         -DE/DX =    0.0                 !
 ! D111  D(17,19,20,45)        179.6619         -DE/DX =    0.0                 !
 ! D112  D(44,19,20,21)       -179.6485         -DE/DX =    0.0                 !
 ! D113  D(44,19,20,45)         -0.0242         -DE/DX =    0.0                 !
 ! D114  D(19,20,21,18)         -0.0039         -DE/DX =    0.0                 !
 ! D115  D(19,20,21,49)        179.5079         -DE/DX =    0.0                 !
 ! D116  D(45,20,21,18)       -179.6174         -DE/DX =    0.0                 !
 ! D117  D(45,20,21,49)         -0.1055         -DE/DX =    0.0                 !
 ! D118  D(18,21,49,7)         -84.4881         -DE/DX =    0.0                 !
 ! D119  D(18,21,49,14)         64.821          -DE/DX =    0.0                 !
 ! D120  D(18,21,49,46)        168.6005         -DE/DX =    0.0                 !
 ! D121  D(20,21,49,7)          96.0682         -DE/DX =    0.0                 !
 ! D122  D(20,21,49,14)       -114.6226         -DE/DX =    0.0                 !
 ! D123  D(20,21,49,46)        -10.8432         -DE/DX =    0.0                 !
 ! D124  D(47,46,49,7)         -23.3907         -DE/DX =    0.0                 !
 ! D125  D(47,46,49,14)       -169.0388         -DE/DX =    0.0                 !
 ! D126  D(47,46,49,21)         85.442          -DE/DX =    0.0                 !
 ! D127  D(48,46,49,7)         164.6937         -DE/DX =    0.0                 !
 ! D128  D(48,46,49,14)         19.0456         -DE/DX =    0.0                 !
 ! D129  D(48,46,49,21)        -86.4736         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.756964   -2.925901    3.048503
      2          6           0       -1.846777   -3.940563    2.321378
      3          6           0       -0.943028   -3.284162    1.312824
      4          6           0       -0.918872   -1.994085    0.811619
      5          7           0        0.129516   -3.932237    0.679370
      6          6           0        0.769068   -3.057130   -0.151666
      7          7           0        0.152401   -1.863068   -0.095883
      8          6           0       -1.587995    3.968625    2.839382
      9          6           0       -0.670828    4.670071    1.813100
     10          6           0       -0.054490    3.702581    0.839168
     11          6           0       -0.284066    2.353935    0.627883
     12          7           0        0.950593    4.041155   -0.081349
     13          6           0        1.307555    2.934938   -0.799599
     14          7           0        0.569859    1.886623   -0.391653
     15          6           0        5.760490    0.222896    2.232582
     16          6           0        6.000360   -0.176709    0.761201
     17          6           0        4.726505   -0.260665   -0.036189
     18          6           0        3.402068   -0.051753    0.316045
     19          7           0        4.686617   -0.599417   -1.398543
     20          6           0        3.391663   -0.592722   -1.835174
     21          7           0        2.585275   -0.261127   -0.807511
     22          1           0       -3.384411   -3.447281    3.778001
     23          1           0       -3.428608   -2.412841    2.348778
     24          1           0       -2.167566   -2.176572    3.590725
     25          1           0       -2.467501   -4.698199    1.821705
     26          1           0       -1.234979   -4.477477    3.060243
     27          1           0       -1.578151   -1.176701    1.051252
     28          1           0        0.388171   -4.903873    0.818161
     29          1           0        1.634848   -3.301222   -0.744755
     30          1           0       -2.433242    3.469593    2.349098
     31          1           0       -2.003053    4.707794    3.531461
     32          1           0       -1.034333    3.230920    3.432833
     33          1           0       -1.247330    5.428161    1.263630
     34          1           0        0.126561    5.209739    2.343731
     35          1           0       -0.981238    1.712234    1.140522
     36          1           0        1.348127    4.967883   -0.197049
     37          1           0        2.066458    2.922491   -1.564792
     38          1           0        5.292100    1.211842    2.309694
     39          1           0        5.127919   -0.508732    2.750120
     40          1           0        6.715529    0.267934    2.765004
     41          1           0        6.515820   -1.147440    0.725683
     42          1           0        6.676969    0.550943    0.289972
     43          1           0        3.000966    0.227142    1.275795
     44          1           0        5.496839   -0.811649   -1.971981
     45          1           0        3.088554   -0.814156   -2.846458
     46          8           0       -1.233267    0.084406   -1.598554
     47          1           0       -1.781736   -0.687703   -1.837840
     48          1           0       -1.614426    0.930130   -1.904218
     49         29           0        0.614432   -0.059587   -0.766524
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544891   0.000000
     3  C    2.536000   1.504927   0.000000
     4  C    3.041466   2.632329   1.384228   0.000000
     5  N    3.867463   2.569434   1.404142   2.207496   0.000000
     6  C    4.763529   3.706622   2.264409   2.215203   1.365818
     7  N    4.413750   3.762426   2.281212   1.410089   2.209752
     8  C    6.996050   7.930356   7.439709   6.333518   8.368937
     9  C    7.973518   8.705414   7.974596   6.743550   8.713530
    10  C    7.491415   7.989173   7.058925   5.761936   7.638706
    11  C    6.312788   6.703036   5.717649   4.397955   6.299973
    12  N    8.490102   8.792395   7.693490   6.380941   8.051574
    13  C    8.104174   8.183081   6.942957   5.643426   7.122725
    14  N    6.786960   6.867078   5.650760   4.327133   5.932970
    15  C    9.117438   8.672531   7.621191   7.179695   7.168366
    16  C    9.459415   8.841850   7.627004   7.154101   6.969756
    17  C    8.521803   7.893530   6.565438   5.966054   5.926616
    18  C    7.325348   6.833343   5.506532   4.763273   5.089181
    19  N    8.977508   8.227169   6.800902   6.184773   6.016027
    20  C    8.191437   7.478384   5.995272   5.248814   5.302537
    21  N    7.106995   6.555248   5.107199   4.231285   4.660324
    22  H    1.094392   2.174717   3.473335   4.121903   4.710030
    23  H    1.097248   2.199290   2.830285   2.972708   4.213755
    24  H    1.096763   2.196773   2.813375   3.052208   4.103040
    25  H    2.174825   1.099538   2.140673   3.275784   2.938728
    26  H    2.173467   1.099316   2.136050   3.365036   2.797801
    27  H    2.904878   3.053574   2.216572   1.077121   3.263036
    28  H    4.333437   2.860528   2.154123   3.189870   1.015008
    29  H    5.815298   4.683123   3.298389   3.263800   2.166181
    30  H    6.441763   7.433378   6.993411   5.874430   8.008920
    31  H    7.686022   8.734003   8.361660   7.313561   9.345181
    32  H    6.404812   7.302435   6.851938   5.846774   7.761889
    33  H    8.674971   9.447283   8.717774   7.443248   9.479141
    34  H    8.660258   9.360694   8.622827   7.438776   9.292246
    35  H    5.320329   5.839323   4.999512   3.721407   5.771178
    36  H    9.470861   9.793380   8.696283   7.390919   9.025811
    37  H    8.874209   8.804388   7.473970   6.223524   7.468287
    38  H    9.080429   8.804032   7.751427   7.148312   7.468051
    39  H    8.252462   7.785093   6.828267   6.521330   6.402533
    40  H   10.000454   9.550986   8.566195   8.198568   8.084978
    41  H    9.723320   8.959956   7.781049   7.483237   6.967218
    42  H   10.425787   9.846547   8.591775   8.027831   7.944789
    43  H    6.799848   6.477933   5.280692   4.529286   5.089340
    44  H    9.889418   9.063759   7.640363   7.092808   6.750991
    45  H    8.566220   7.799900   6.297159   5.552767   5.559659
    46  O    5.742712   5.651782   4.461794   3.198109   4.814513
    47  H    5.462321   5.280570   4.167939   3.077467   4.529485
    48  H    6.379955   6.452387   5.344192   4.051000   5.775714
    49  Cu   5.842645   5.536665   4.140924   2.929818   4.162111
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.345056   0.000000
     8  C    7.991455   6.756729   0.000000
     9  C    8.102052   6.855933   1.544823   0.000000
    10  C    6.881402   5.647438   2.534418   1.504810   0.000000
    11  C    5.567443   4.300866   3.032851   2.630363   1.384266
    12  N    7.100954   5.957950   3.870447   2.571669   1.404342
    13  C    6.051005   4.985022   4.763916   3.708218   2.264950
    14  N    4.953583   3.784433   4.408021   3.761359   2.280884
    15  C    6.430980   6.420565   8.270364   7.830401   6.918368
    16  C    6.041239   6.146301   8.893017   8.312792   7.191396
    17  C    4.847150   4.847028   8.125805   7.540771   6.271481
    18  C    4.022901   3.743111   6.887045   6.412899   5.129958
    19  N    4.789806   4.883938   8.842950   8.172170   6.781787
    20  C    3.973099   3.889953   8.213060   7.583582   6.121903
    21  N    3.397996   2.998584   6.971858   6.464250   5.038937
    22  H    5.731134   5.479576   7.687898   8.781559   8.416985
    23  H    4.928267   4.370611   6.659704   7.619708   7.145766
    24  H    4.837840   4.367106   6.218027   7.230263   6.826463
    25  H    4.130700   4.310336   8.770578   9.539004   8.795516
    26  H    4.043507   4.326787   8.456360   9.249393   8.558041
    27  H    3.239208   2.186739   5.447190   5.965601   5.116044
    28  H    2.120402   3.183953   9.311916   9.683583   8.617855
    29  H    1.077455   2.164942   8.722582   8.683333   7.376715
    30  H    7.688090   6.410986   1.097203   2.198760   2.827124
    31  H    9.030179   7.808958   1.094357   2.174629   3.472145
    32  H    7.459253   6.309427   1.096783   2.197004   2.812411
    33  H    8.835672   7.547817   2.174694   1.099533   2.140248
    34  H    8.659155   7.481777   2.173875   1.099381   2.137293
    35  H    5.242152   3.949255   2.888871   3.049183   2.216112
    36  H    8.046005   6.935552   4.340420   2.864537   2.154546
    37  H    6.279811   5.359373   5.817746   4.685821   3.299391
    38  H    6.688814   6.454330   7.430755   6.911039   6.078836
    39  H    5.823597   5.889799   8.072062   7.830931   6.945809
    40  H    7.411033   7.469972   9.091158   8.651196   7.831909
    41  H    6.118972   6.456020   9.813952   9.309878   8.167286
    42  H    6.936608   6.967518   9.299982   8.560213   7.452985
    43  H    4.219652   3.790092   6.123892   5.788815   4.648131
    44  H    5.541439   5.760923   9.807910   9.078337   7.687527
    45  H    4.203909   4.157749   8.779173   8.119186   6.622950
    46  O    3.996509   2.823252   5.908322   5.743174   4.519202
    47  H    3.868330   2.856009   6.602677   6.577935   5.424421
    48  H    4.964950   3.767454   5.633373   5.356864   4.200720
    49  Cu   3.063858   1.978831   5.837785   5.538594   4.144829
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207738   0.000000
    13  C    2.215519   1.366390   0.000000
    14  N    1.409617   2.209809   1.345205   0.000000
    15  C    6.607046   6.562659   6.031412   6.049567   0.000000
    16  C    6.776131   6.633281   5.843018   5.922563   1.543432
    17  C    5.690602   5.724090   4.741718   4.692005   2.539739
    18  C    4.412727   4.787436   3.814704   3.504219   3.051344
    19  N    6.126694   6.101457   4.926303   4.913443   3.874852
    20  C    5.316053   5.523363   4.226145   4.024113   4.777365
    21  N    4.139085   4.659305   3.442014   2.974504   4.422492
    22  H    7.293113   9.474362   9.148862   7.840460   9.974354
    23  H    5.964207   8.169271   7.806551   6.479436   9.560342
    24  H    5.731623   7.865569   7.581487   6.313667   8.393811
    25  H    7.478315   9.575035   8.909941   7.581846   9.596136
    26  H    7.313603   9.338812   8.735373   7.461555   8.468478
    27  H    3.784083   5.907906   5.353365   4.009972   7.563734
    28  H    7.291357   9.007717   8.056635   6.899819   7.559508
    29  H    6.127574   7.403973   6.244983   5.307789   6.189093
    30  H    2.970897   4.205247   4.918710   4.363040   8.814299
    31  H    4.114163   4.713898   5.732471   5.474459   9.059471
    32  H    3.033108   4.116538   4.846186   4.359731   7.527179
    33  H    3.283736   2.926367   4.123168   4.310989   8.783120
    34  H    3.356840   2.815251   4.055859   4.326886   7.524768
    35  H    1.077324   3.263252   3.240006   2.187207   6.990109
    36  H    3.190187   1.015009   2.120749   3.183980   6.920040
    37  H    3.264360   2.167294   1.077780   2.165430   5.945902
    38  H    5.935191   5.707082   5.339790   5.481986   1.096974
    39  H    6.479841   6.794758   6.249364   6.031947   1.096937
    40  H    7.610060   7.454757   7.004676   7.096048   1.094349
    41  H    7.649029   7.651443   6.791047   6.768193   2.172346
    42  H    7.198679   6.716460   5.975049   6.288517   2.172851
    43  H    3.966670   4.537903   3.808813   3.382978   2.920691
    44  H    7.085131   6.913215   5.741210   5.835516   4.337989
    45  H    5.786399   5.982537   4.627882   4.434422   5.831927
    46  O    3.317946   4.767286   3.901235   2.820613   7.975552
    47  H    4.192179   5.736984   4.872904   3.774734   8.618742
    48  H    3.195092   4.425003   3.711793   2.823798   8.485440
    49  Cu   2.928610   4.171158   3.073872   1.982486   5.962914
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505186   0.000000
    18  C    2.639110   1.386307   0.000000
    19  N    2.563026   1.404405   2.211293   0.000000
    20  C    3.703989   2.264600   2.218220   1.366600   0.000000
    21  N    3.759094   2.275918   1.404765   2.208936   1.347705
    22  H   10.386128   9.512598   8.340926  10.002421   9.250483
    23  H    9.819681   8.765033   7.507654   9.120735   8.205753
    24  H    8.872467   8.022058   6.801412   8.623227   7.928051
    25  H    9.657806   8.654317   7.635988   8.851633   8.034769
    26  H    8.725384   7.931500   6.972794   8.365729   7.775748
    27  H    7.649702   6.462998   5.158354   6.751450   5.776811
    28  H    7.337983   6.411742   5.734001   6.474470   5.886185
    29  H    5.575678   4.393791   3.848040   4.128012   3.407549
    30  H    9.324300   8.418218   7.112244   9.016321   8.242575
    31  H    9.776877   9.093990   7.887175   9.860178   9.273575
    32  H    8.260536   7.577105   6.338135   8.410882   7.871567
    33  H    9.175839   8.350987   7.248743   8.867389   8.208159
    34  H    8.125254   7.533182   6.521025   8.279193   7.860833
    35  H    7.242562   6.152667   4.796330   6.626851   5.769736
    36  H    7.002024   6.227120   5.447814   6.601812   6.146528
    37  H    5.521854   4.420969   3.763979   4.392802   3.766430
    38  H    2.197166   2.826896   3.023827   4.171127   4.903880
    39  H    2.197087   2.825984   3.018628   4.173054   4.903729
    40  H    2.173568   3.475962   4.132629   4.712102   5.740248
    41  H    1.099673   2.137397   3.326227   2.856335   4.077506
    42  H    1.099697   2.137615   3.330000   2.852352   4.076450
    43  H    3.069898   2.221879   1.076934   3.267523   3.240826
    44  H    2.850784   2.155061   3.193833   1.015053   2.120945
    45  H    4.679761   3.299523   3.268176   2.167112   1.078705
    46  O    7.613277   6.170814   5.017027   5.962604   4.680221
    47  H    8.220533   6.766500   5.649379   6.483855   5.174272
    48  H    8.143373   6.716765   5.573049   6.503719   5.233046
    49  Cu   5.599632   4.181264   2.990473   4.156147   3.023121
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.174084   0.000000
    23  H    7.124523   1.764852   0.000000
    24  H    6.752992   1.769318   1.785633   0.000000
    25  H    7.220175   2.496520   2.534639   3.094834   0.000000
    26  H    6.879787   2.489284   3.095305   2.538757   1.761194
    27  H    4.650526   3.981617   2.576006   2.792146   3.712882
    28  H    5.387501   5.011456   4.807893   4.653716   3.033853
    29  H    3.185817   6.757930   5.999813   5.875337   5.036619
    30  H    7.004853   7.126685   5.966052   5.787175   8.184873
    31  H    8.035522   8.274913   7.357607   6.886587   9.571399
    32  H    6.578485   7.088045   6.225734   5.527216   8.217094
    33  H    7.165646   9.469037   8.210775   8.005884  10.214863
    34  H    6.775396   9.451352   8.410884   7.834259  10.255190
    35  H    4.517632   6.273128   4.946286   4.746966   6.615636
    36  H    5.407933  10.440926   9.152787   8.817628  10.586195
    37  H    3.313318   9.941399   8.601020   8.396831   9.492106
    38  H    4.383321   9.957168   9.444078   8.292708   9.766173
    39  H    4.379850   9.063739   8.775014   7.530764   8.723760
    40  H    5.486507  10.809152  10.500634   9.250232  10.482381
    41  H    4.311081  10.612280  10.155163   9.201564   9.721585
    42  H    4.313454  11.374687  10.730582   9.826500  10.654624
    43  H    2.179764   7.780453   7.032796   6.152273   7.379778
    44  H    3.183750  10.903460  10.044719   9.568167   9.639918
    45  H    2.171736   9.628919   8.486441   8.421420   8.230874
    46  O    3.914896   6.782889   5.161123   5.737034   6.007896
    47  H    4.507143   6.459220   4.818304   5.642245   5.472351
    48  H    4.501039   7.387976   5.705671   6.336558   6.803553
    49  Cu   1.981545   6.936853   5.620416   5.586301   6.141169
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.879295   0.000000
    28  H    2.800601   4.220494   0.000000
    29  H    4.908920   4.250011   2.562304   0.000000
    30  H    8.068300   4.899349   8.967668   8.483231   0.000000
    31  H    9.229365   6.399942  10.269571   9.780833   1.765272
    32  H    7.720003   5.039323   8.662267   8.200344   1.785607
    33  H   10.067255   6.616551  10.470159   9.409713   2.533894
    34  H    9.808636   6.735218  10.231371   9.178788   3.095275
    35  H    6.485540   2.951308   6.764028   5.960949   2.580171
    36  H   10.319748   6.919340   9.970142   8.292182   4.798593
    37  H    9.330057   6.077025   8.351472   6.292325   5.988752
    38  H    8.691055   7.381677   7.979672   6.562995   8.048596
    39  H    7.505570   6.950087   6.746477   5.675712   8.553306
    40  H    9.263728   8.591219   8.400788   7.132363   9.701732
    41  H    8.752954   8.100569   7.188006   5.533973  10.199911
    42  H    9.775394   8.468253   8.341641   6.429060   9.785421
    43  H    6.577304   4.794737   5.776110   4.289319   6.418416
    44  H    9.169457   7.702511   7.115453   4.755946   9.994345
    45  H    8.185474   6.091118   6.119419   3.565938   8.708303
    46  O    6.520366   2.954794   5.775162   4.518576   5.336983
    47  H    6.217117   2.937247   5.434972   4.438284   5.936162
    48  H    7.350651   3.629718   6.742205   5.459530   5.020959
    49  Cu   6.130433   3.059358   5.101914   3.398517   5.608077
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768984   0.000000
    33  H    2.496618   3.094944   0.000000
    34  H    2.489559   2.539595   1.761222   0.000000
    35  H    3.966620   2.750257   3.727475   3.861020   0.000000
    36  H    5.019944   4.676451   3.013609   2.829538   4.220697
    37  H    6.761658   5.889506   5.025887   4.926587   4.251105
    38  H    8.181299   6.735122   7.850843   6.532009   6.400947
    39  H    8.869803   7.240472   8.837429   7.607868   6.696663
    40  H    9.813944   8.323799   9.606726   8.247025   7.997822
    41  H   10.711086   9.138025  10.187955   9.157208   8.034657
    42  H   10.155267   8.747801   9.355735   8.296395   7.792314
    43  H    7.085511   5.473492   6.715561   5.850553   4.252263
    44  H   10.816677   9.392048   9.741059   9.149994   7.617292
    45  H    9.853641   8.531724   8.640558   8.485210   6.232324
    46  O    6.948765   5.937590   6.062014   6.607555   3.196229
    47  H    7.615101   6.610160   6.878118   7.477097   3.907831
    48  H    6.630866   5.840740   5.513829   6.276238   3.206721
    49  Cu   6.931942   5.583946   6.140282   6.138201   3.053250
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563268   0.000000
    38  H    5.995542   5.323789   0.000000
    39  H    7.277770   6.305895   1.783622   0.000000
    40  H    7.724783   6.885323   1.767603   1.767466   0.000000
    41  H    8.059383   6.450384   3.093994   2.536250   2.490381
    42  H    6.938523   5.506470   2.536519   3.094317   2.491458
    43  H    5.232185   4.025810   2.699607   2.690553   4.002173
    44  H    7.332474   5.086956   4.740167   4.746167   5.008965
    45  H    6.593968   4.080426   5.962063   5.964393   6.768631
    46  O    5.698785   4.352476   7.689339   7.728355   9.069601
    47  H    6.668875   5.283622   8.417213   8.296069   9.710970
    48  H    5.290992   4.199240   8.095463   8.318197   9.572266
    49  Cu   5.112540   3.411511   5.741100   5.739345   7.057077
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760772   0.000000
    43  H    3.813962   3.819646   0.000000
    44  H    2.903183   2.892368   4.225698   0.000000
    45  H    4.961595   4.957561   4.252640   2.562138   0.000000
    46  O    8.183390   8.145920   5.119666   6.799756   4.587245
    47  H    8.696692   8.809740   5.779784   7.280866   4.975241
    48  H    8.793951   8.585190   5.648762   7.321780   5.103760
    49  Cu   6.183566   6.184115   3.154175   5.084940   3.319154
                   46         47         48         49
    46  O    0.000000
    47  H    0.976847   0.000000
    48  H    0.976710   1.627816   0.000000
    49  Cu   2.031502   2.698865   2.691040   0.000000
 Stoichiometry    C15H26CuN6O(2+,2)
 Framework group  C1[X(C15H26CuN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -5.089416    1.149357    1.710719
      2          6           0       -5.116649   -0.318659    1.230222
      3          6           0       -3.871796   -0.701068    0.475960
      4          6           0       -2.823104    0.064812   -0.003373
      5          7           0       -3.538469   -2.019522    0.126409
      6          6           0       -2.335869   -2.033254   -0.520913
      7          7           0       -1.871660   -0.774623   -0.618559
      8          6           0        0.784490    4.948594    1.798680
      9          6           0        2.074252    4.583922    1.030561
     10          6           0        1.930122    3.312626    0.238420
     11          6           0        0.822719    2.524402   -0.023411
     12          7           0        2.992972    2.658624   -0.405637
     13          6           0        2.533749    1.524601   -1.014017
     14          7           0        1.210109    1.414294   -0.800978
     15          6           0        2.954487   -2.937707    3.021912
     16          6           0        3.064199   -3.646058    1.655023
     17          6           0        2.299664   -2.939275    0.568041
     18          6           0        1.524995   -1.789703    0.582784
     19          7           0        2.252253   -3.387200   -0.762173
     20          6           0        1.480187   -2.538590   -1.504716
     21          7           0        1.022810   -1.552838   -0.707592
     22          1           0       -6.006880    1.375680    2.262743
     23          1           0       -5.035820    1.848943    0.867119
     24          1           0       -4.242041    1.335036    2.381814
     25          1           0       -5.997817   -0.479923    0.592632
     26          1           0       -5.233625   -0.984645    2.096983
     27          1           0       -2.694712    1.131968    0.066515
     28          1           0       -4.106630   -2.836981    0.324387
     29          1           0       -1.847855   -2.923319   -0.882212
     30          1           0       -0.055406    5.124284    1.114895
     31          1           0        0.939957    5.870647    2.367245
     32          1           0        0.505982    4.161682    2.510112
     33          1           0        2.345402    5.408897    0.356123
     34          1           0        2.905872    4.477191    1.741656
     35          1           0       -0.192735    2.679627    0.301217
     36          1           0        3.954980    2.982034   -0.419401
     37          1           0        3.150800    0.836464   -1.568387
     38          1           0        3.361578   -1.919871    2.981440
     39          1           0        1.914468   -2.888568    3.367191
     40          1           0        3.525448   -3.491580    3.773462
     41          1           0        2.694445   -4.677574    1.747420
     42          1           0        4.122452   -3.720894    1.365482
     43          1           0        1.306260   -1.140893    1.414041
     44          1           0        2.723945   -4.212513   -1.118120
     45          1           0        1.287544   -2.655765   -2.559592
     46          8           0       -1.097277    1.260203   -2.415936
     47          1           0       -1.985230    1.084810   -2.783368
     48          1           0       -0.674228    2.049461   -2.805890
     49         29           0       -0.129525   -0.003826   -1.153919
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1928286      0.1767116      0.1186497

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -19.43449 -14.62399 -14.62255 -14.62218 -14.60232
 Alpha  occ. eigenvalues --  -14.59762 -14.59754 -10.50280 -10.50079 -10.50047
 Alpha  occ. eigenvalues --  -10.46558 -10.46500 -10.46458 -10.44396 -10.44391
 Alpha  occ. eigenvalues --  -10.44335 -10.39645 -10.39544 -10.39495 -10.35795
 Alpha  occ. eigenvalues --  -10.35788 -10.35753  -4.68604  -3.20915  -3.20774
 Alpha  occ. eigenvalues --   -3.15688  -1.30184  -1.26823  -1.26587  -1.26554
 Alpha  occ. eigenvalues --   -1.12871  -1.12469  -1.12447  -1.01455  -1.01392
 Alpha  occ. eigenvalues --   -1.01343  -0.94430  -0.94283  -0.94240  -0.86676
 Alpha  occ. eigenvalues --   -0.86366  -0.86334  -0.85280  -0.85183  -0.85063
 Alpha  occ. eigenvalues --   -0.83176  -0.81521  -0.81460  -0.81396  -0.77041
 Alpha  occ. eigenvalues --   -0.76840  -0.76766  -0.74045  -0.71366  -0.69759
 Alpha  occ. eigenvalues --   -0.69646  -0.68863  -0.68456  -0.68139  -0.68077
 Alpha  occ. eigenvalues --   -0.67132  -0.66668  -0.66529  -0.65899  -0.65750
 Alpha  occ. eigenvalues --   -0.65106  -0.64506  -0.63800  -0.63554  -0.63410
 Alpha  occ. eigenvalues --   -0.63163  -0.62630  -0.61878  -0.60994  -0.58727
 Alpha  occ. eigenvalues --   -0.58341  -0.56249  -0.56131  -0.56026  -0.55003
 Alpha  occ. eigenvalues --   -0.54968  -0.54907  -0.54651  -0.54535  -0.54372
 Alpha  occ. eigenvalues --   -0.53054  -0.53023  -0.52548  -0.51972  -0.46604
 Alpha  occ. eigenvalues --   -0.46431  -0.46316
 Alpha virt. eigenvalues --   -0.23548  -0.23282  -0.22860  -0.22671  -0.19728
 Alpha virt. eigenvalues --   -0.19111  -0.18786  -0.18387  -0.17562  -0.17328
 Alpha virt. eigenvalues --   -0.13549  -0.12609  -0.12130  -0.11287  -0.10349
 Alpha virt. eigenvalues --   -0.09916  -0.09700  -0.09493  -0.08004  -0.07285
 Alpha virt. eigenvalues --   -0.07065  -0.06522  -0.04752  -0.04330  -0.03978
 Alpha virt. eigenvalues --   -0.03816  -0.03506  -0.03139  -0.02776  -0.01949
 Alpha virt. eigenvalues --   -0.01744  -0.01596  -0.00555  -0.00084   0.00660
 Alpha virt. eigenvalues --    0.01483   0.01638   0.02294   0.02384   0.02703
 Alpha virt. eigenvalues --    0.02821   0.03054   0.03180   0.03436   0.03722
 Alpha virt. eigenvalues --    0.04233   0.04440   0.04785   0.05929   0.06123
 Alpha virt. eigenvalues --    0.06231   0.06388   0.07637   0.08063   0.08454
 Alpha virt. eigenvalues --    0.09286   0.09691   0.10063   0.10644   0.10805
 Alpha virt. eigenvalues --    0.11191   0.11670   0.12224   0.13158   0.13208
 Alpha virt. eigenvalues --    0.13771   0.14518   0.14690   0.14865   0.15374
 Alpha virt. eigenvalues --    0.15509   0.16020   0.16673   0.18134   0.18297
 Alpha virt. eigenvalues --    0.18875   0.19349   0.20207   0.21993   0.22340
 Alpha virt. eigenvalues --    0.22922   0.23162   0.23927   0.25103   0.25321
 Alpha virt. eigenvalues --    0.25366   0.25737   0.25951   0.26335   0.26488
 Alpha virt. eigenvalues --    0.27783   0.28237   0.29135   0.30021   0.30722
 Alpha virt. eigenvalues --    0.31528   0.31774   0.31940   0.32063   0.33180
 Alpha virt. eigenvalues --    0.35303   0.35943   0.36482   0.36960   0.38380
 Alpha virt. eigenvalues --    0.40438   0.40912   0.44553   0.44923   0.46784
 Alpha virt. eigenvalues --    0.47054   0.48665   0.51444   0.53636   0.53830
 Alpha virt. eigenvalues --    0.55291   0.58018   0.59363   0.61056   0.62722
 Alpha virt. eigenvalues --    0.63199   0.64060   0.65760   0.66045   0.67735
 Alpha virt. eigenvalues --    0.68634   0.68997   0.69844   0.72013   0.74090
 Alpha virt. eigenvalues --    0.75366   0.77570   0.78001   0.80530   0.80692
 Alpha virt. eigenvalues --    0.85292   0.85573   0.86961   0.87645   0.88590
 Alpha virt. eigenvalues --    0.89118   0.89309   0.90157   0.92508   0.93388
 Alpha virt. eigenvalues --    0.93538   0.93599   0.93897   0.94952   0.96169
 Alpha virt. eigenvalues --    0.96482   0.97085   0.97188   0.97263   0.97563
 Alpha virt. eigenvalues --    0.97936   0.98361   0.98905   0.99369   1.00418
 Alpha virt. eigenvalues --    1.01696   1.04801   1.07179   1.11500   1.12191
 Alpha virt. eigenvalues --    1.12463   1.21743   1.24419   1.25181   1.34015
 Alpha virt. eigenvalues --    1.34167   1.34999   1.38526   1.40159   1.40555
 Alpha virt. eigenvalues --    1.47190   1.49522   1.52093   1.57408   8.80948
  Beta  occ. eigenvalues --  -19.43299 -14.62388 -14.62251 -14.62214 -14.59896
  Beta  occ. eigenvalues --  -14.59522 -14.59511 -10.50275 -10.50090 -10.50058
  Beta  occ. eigenvalues --  -10.46548 -10.46487 -10.46446 -10.44403 -10.44381
  Beta  occ. eigenvalues --  -10.44324 -10.39644 -10.39542 -10.39493 -10.35795
  Beta  occ. eigenvalues --  -10.35788 -10.35753  -4.64093  -3.14510  -3.14381
  Beta  occ. eigenvalues --   -3.14254  -1.29940  -1.26661  -1.26474  -1.26441
  Beta  occ. eigenvalues --   -1.12595  -1.12239  -1.12198  -1.01423  -1.01362
  Beta  occ. eigenvalues --   -1.01312  -0.94389  -0.94247  -0.94206  -0.86459
  Beta  occ. eigenvalues --   -0.86171  -0.86084  -0.85195  -0.85044  -0.84980
  Beta  occ. eigenvalues --   -0.83035  -0.81506  -0.81448  -0.81383  -0.76938
  Beta  occ. eigenvalues --   -0.76718  -0.76651  -0.72067  -0.69499  -0.69403
  Beta  occ. eigenvalues --   -0.69319  -0.68687  -0.68053  -0.68036  -0.66914
  Beta  occ. eigenvalues --   -0.66647  -0.66441  -0.65390  -0.65340  -0.64834
  Beta  occ. eigenvalues --   -0.64417  -0.63459  -0.63424  -0.63151  -0.62854
  Beta  occ. eigenvalues --   -0.62215  -0.61647  -0.60186  -0.59283  -0.57523
  Beta  occ. eigenvalues --   -0.57334  -0.56111  -0.56095  -0.55939  -0.54885
  Beta  occ. eigenvalues --   -0.54820  -0.54588  -0.54561  -0.54422  -0.54234
  Beta  occ. eigenvalues --   -0.52882  -0.52841  -0.52269  -0.46599  -0.46432
  Beta  occ. eigenvalues --   -0.46313
  Beta virt. eigenvalues --   -0.37215  -0.23511  -0.23151  -0.22701  -0.22580
  Beta virt. eigenvalues --   -0.19648  -0.19004  -0.18736  -0.18335  -0.17528
  Beta virt. eigenvalues --   -0.17216  -0.13389  -0.12577  -0.12100  -0.11223
  Beta virt. eigenvalues --   -0.10323  -0.09853  -0.09640  -0.09397  -0.07961
  Beta virt. eigenvalues --   -0.07209  -0.07031  -0.06450  -0.04725  -0.04229
  Beta virt. eigenvalues --   -0.03937  -0.03779  -0.03480  -0.03107  -0.02760
  Beta virt. eigenvalues --   -0.01908  -0.01653  -0.01557  -0.00506  -0.00045
  Beta virt. eigenvalues --    0.00710   0.01501   0.01677   0.02299   0.02403
  Beta virt. eigenvalues --    0.02722   0.02833   0.03068   0.03190   0.03465
  Beta virt. eigenvalues --    0.03738   0.04239   0.04478   0.04838   0.05972
  Beta virt. eigenvalues --    0.06156   0.06263   0.06399   0.07727   0.08134
  Beta virt. eigenvalues --    0.08491   0.09313   0.09702   0.10094   0.10698
  Beta virt. eigenvalues --    0.10831   0.11278   0.11699   0.12262   0.13162
  Beta virt. eigenvalues --    0.13216   0.13795   0.14533   0.14699   0.14915
  Beta virt. eigenvalues --    0.15414   0.15524   0.16045   0.16723   0.18182
  Beta virt. eigenvalues --    0.18367   0.18924   0.19425   0.20236   0.22028
  Beta virt. eigenvalues --    0.22394   0.22956   0.23237   0.24035   0.25216
  Beta virt. eigenvalues --    0.25398   0.25428   0.25770   0.25998   0.26415
  Beta virt. eigenvalues --    0.26571   0.27797   0.28261   0.29166   0.30074
  Beta virt. eigenvalues --    0.30765   0.31605   0.31858   0.31976   0.32098
  Beta virt. eigenvalues --    0.33287   0.35429   0.36005   0.36577   0.37055
  Beta virt. eigenvalues --    0.38403   0.40488   0.40949   0.44615   0.44979
  Beta virt. eigenvalues --    0.46881   0.47162   0.48741   0.51570   0.53752
  Beta virt. eigenvalues --    0.53952   0.55390   0.58134   0.59489   0.61242
  Beta virt. eigenvalues --    0.62768   0.63317   0.64155   0.65942   0.66168
  Beta virt. eigenvalues --    0.67830   0.68704   0.69061   0.70006   0.72168
  Beta virt. eigenvalues --    0.74203   0.75616   0.77604   0.78112   0.80763
  Beta virt. eigenvalues --    0.80956   0.85345   0.85651   0.87066   0.87778
  Beta virt. eigenvalues --    0.88621   0.89209   0.89351   0.90307   0.93094
  Beta virt. eigenvalues --    0.93417   0.93549   0.93616   0.93999   0.95055
  Beta virt. eigenvalues --    0.96273   0.96610   0.97145   0.97237   0.97277
  Beta virt. eigenvalues --    0.97593   0.97979   0.98505   0.98928   0.99448
  Beta virt. eigenvalues --    1.00480   1.01760   1.05570   1.07344   1.11570
  Beta virt. eigenvalues --    1.12403   1.12934   1.21814   1.24466   1.25210
  Beta virt. eigenvalues --    1.34154   1.34239   1.35030   1.38605   1.40208
  Beta virt. eigenvalues --    1.40624   1.47341   1.49771   1.52270   1.57595
  Beta virt. eigenvalues --    8.80850
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.290026   0.330024  -0.065741   0.005893   0.003431  -0.000564
     2  C    0.330024   5.221182   0.333235  -0.077348  -0.029005   0.003608
     3  C   -0.065741   0.333235   4.778553   0.512865   0.354937  -0.076752
     4  C    0.005893  -0.077348   0.512865   5.422640  -0.054460  -0.212420
     5  N    0.003431  -0.029005   0.354937  -0.054460   6.484270   0.435552
     6  C   -0.000564   0.003608  -0.076752  -0.212420   0.435552   5.141509
     7  N   -0.000359   0.004036  -0.097112   0.310753  -0.095006   0.492974
     8  C    0.000001   0.000000  -0.000001  -0.000012   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000002   0.000000   0.000000
    10  C    0.000000   0.000000   0.000001   0.000021   0.000000   0.000005
    11  C   -0.000016   0.000003   0.000058  -0.001420   0.000001   0.000150
    12  N    0.000000   0.000000   0.000000   0.000001   0.000000   0.000000
    13  C    0.000000   0.000000   0.000004   0.000130   0.000000  -0.000009
    14  N    0.000000   0.000000  -0.000060   0.000247  -0.000003   0.000282
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000006
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000035
    17  C    0.000000   0.000000  -0.000006   0.000042  -0.000005  -0.000255
    18  C   -0.000001   0.000003  -0.000068   0.000367  -0.000093  -0.000226
    19  N    0.000000   0.000000   0.000000   0.000002   0.000001  -0.000171
    20  C    0.000000   0.000000   0.000004  -0.000008   0.000049   0.001076
    21  N    0.000000   0.000002   0.000013   0.001350  -0.000017  -0.002972
    22  H    0.367934  -0.023116   0.004172  -0.000272  -0.000067   0.000004
    23  H    0.372391  -0.032793  -0.007547   0.006808   0.000007   0.000013
    24  H    0.375142  -0.034502  -0.005301   0.003696  -0.000004   0.000001
    25  H   -0.035380   0.366005  -0.019755  -0.000446  -0.003351   0.000398
    26  H   -0.036143   0.368776  -0.023540   0.001891  -0.003773   0.000747
    27  H    0.002025  -0.002106  -0.012356   0.338882   0.001835   0.005323
    28  H    0.000108  -0.003231  -0.013325   0.007973   0.300427  -0.027479
    29  H    0.000001  -0.000276  -0.003701   0.005903  -0.020081   0.327632
    30  H    0.000000   0.000000   0.000000  -0.000003   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000  -0.000002   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000005  -0.000001  -0.000008   0.000360   0.000000  -0.000016
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000  -0.000013   0.000002  -0.000004  -0.000055
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000012
    45  H    0.000000   0.000000   0.000000  -0.000004   0.000000  -0.000096
    46  O   -0.000006   0.000011   0.000154  -0.000257   0.000011   0.000137
    47  H   -0.000003   0.000004   0.000124   0.001825  -0.000038   0.000026
    48  H    0.000000   0.000000   0.000008   0.000124   0.000000  -0.000020
    49  Cu   0.001448  -0.002786  -0.002385  -0.013534   0.000478  -0.012516
               7          8          9         10         11         12
     1  C   -0.000359   0.000001   0.000000   0.000000  -0.000016   0.000000
     2  C    0.004036   0.000000   0.000000   0.000000   0.000003   0.000000
     3  C   -0.097112  -0.000001   0.000000   0.000001   0.000058   0.000000
     4  C    0.310753  -0.000012   0.000002   0.000021  -0.001420   0.000001
     5  N   -0.095006   0.000000   0.000000   0.000000   0.000001   0.000000
     6  C    0.492974   0.000000   0.000000   0.000005   0.000150   0.000000
     7  N    6.612880   0.000000   0.000000  -0.000041   0.000256  -0.000004
     8  C    0.000000   5.289808   0.330256  -0.065372   0.005840   0.003504
     9  C    0.000000   0.330256   5.223764   0.334509  -0.078470  -0.029927
    10  C   -0.000041  -0.065372   0.334509   4.776512   0.517785   0.351626
    11  C    0.000256   0.005840  -0.078470   0.517785   5.409092  -0.052714
    12  N   -0.000004   0.003504  -0.029927   0.351626  -0.052714   6.487328
    13  C    0.000291  -0.000534   0.003509  -0.075003  -0.214037   0.436007
    14  N   -0.012161  -0.000406   0.004467  -0.094977   0.303718  -0.095353
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000004   0.000000   0.000000   0.000000  -0.000001   0.000001
    17  C    0.000021   0.000000   0.000000  -0.000007   0.000020   0.000002
    18  C   -0.001055  -0.000003   0.000013  -0.000129   0.000354  -0.000119
    19  N    0.000052   0.000000   0.000000   0.000000   0.000001   0.000000
    20  C   -0.000234   0.000000   0.000000   0.000004  -0.000012   0.000017
    21  N   -0.020902   0.000000   0.000002   0.000031   0.001555  -0.000038
    22  H   -0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000031   0.000000   0.000000   0.000000  -0.000003   0.000000
    24  H   -0.000036   0.000000   0.000000   0.000000  -0.000004   0.000000
    25  H   -0.000051   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H   -0.000092   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H   -0.018549   0.000003  -0.000001   0.000004   0.000133   0.000000
    28  H    0.004819   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H   -0.010660   0.000000   0.000000   0.000000  -0.000002   0.000000
    30  H    0.000000   0.372620  -0.033035  -0.007144   0.006459   0.000005
    31  H    0.000000   0.367600  -0.022986   0.004092  -0.000284  -0.000068
    32  H    0.000000   0.374891  -0.034402  -0.005360   0.003960  -0.000006
    33  H    0.000000  -0.035493   0.366058  -0.019625  -0.000078  -0.003415
    34  H    0.000000  -0.036096   0.368156  -0.022725   0.001648  -0.003719
    35  H   -0.000170   0.002363  -0.002691  -0.013020   0.339698   0.001902
    36  H    0.000000   0.000109  -0.003134  -0.013155   0.007692   0.299751
    37  H   -0.000003   0.000001  -0.000275  -0.003820   0.005966  -0.020285
    38  H    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000130   0.000000  -0.000002  -0.000034   0.000174  -0.000040
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H   -0.000007   0.000000   0.000000   0.000000  -0.000001   0.000000
    46  O   -0.014401  -0.000003   0.000007  -0.000040   0.000549   0.000017
    47  H    0.001588   0.000000   0.000000   0.000007   0.000144   0.000000
    48  H    0.000689  -0.000001   0.000003   0.000063   0.001123  -0.000051
    49  Cu   0.168755   0.001435  -0.003118  -0.003736  -0.015167   0.000994
              13         14         15         16         17         18
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000003
     3  C    0.000004  -0.000060   0.000000   0.000000  -0.000006  -0.000068
     4  C    0.000130   0.000247   0.000000   0.000000   0.000042   0.000367
     5  N    0.000000  -0.000003   0.000000   0.000000  -0.000005  -0.000093
     6  C   -0.000009   0.000282  -0.000006   0.000035  -0.000255  -0.000226
     7  N    0.000291  -0.012161   0.000000   0.000004   0.000021  -0.001055
     8  C   -0.000534  -0.000406   0.000000   0.000000   0.000000  -0.000003
     9  C    0.003509   0.004467   0.000000   0.000000   0.000000   0.000013
    10  C   -0.075003  -0.094977   0.000000   0.000000  -0.000007  -0.000129
    11  C   -0.214037   0.303718   0.000000  -0.000001   0.000020   0.000354
    12  N    0.436007  -0.095353   0.000000   0.000001   0.000002  -0.000119
    13  C    5.142130   0.496136  -0.000012   0.000052  -0.000155   0.000128
    14  N    0.496136   6.626133  -0.000002   0.000005  -0.000274  -0.004411
    15  C   -0.000012  -0.000002   5.284847   0.331615  -0.063177   0.006280
    16  C    0.000052   0.000005   0.331615   5.227323   0.332183  -0.081126
    17  C   -0.000155  -0.000274  -0.063177   0.332183   4.766134   0.530114
    18  C    0.000128  -0.004411   0.006280  -0.081126   0.530114   5.384080
    19  N   -0.000065   0.000041   0.003503  -0.030331   0.354089  -0.059302
    20  C    0.000741  -0.000111  -0.000536   0.003168  -0.077096  -0.216983
    21  N   -0.002685  -0.021113  -0.000447   0.004639  -0.094485   0.344836
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H   -0.000013  -0.000144   0.000000   0.000000   0.000000  -0.000007
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    29  H    0.000000  -0.000003   0.000000  -0.000005  -0.000015   0.000210
    30  H    0.000015   0.000024   0.000000   0.000000   0.000000   0.000000
    31  H    0.000004  -0.000004   0.000000   0.000000   0.000000   0.000000
    32  H    0.000004  -0.000029   0.000000   0.000000   0.000000  -0.000001
    33  H    0.000422  -0.000046   0.000000   0.000000   0.000000   0.000000
    34  H    0.000737  -0.000088   0.000000   0.000000   0.000000  -0.000001
    35  H    0.005228  -0.019137   0.000000   0.000000  -0.000001  -0.000054
    36  H   -0.027037   0.004891   0.000000   0.000000   0.000000   0.000008
    37  H    0.327605  -0.010836   0.000001  -0.000005  -0.000032   0.000166
    38  H    0.000001   0.000000   0.374257  -0.034195  -0.005838   0.004990
    39  H    0.000000   0.000000   0.374712  -0.034011  -0.006015   0.005041
    40  H    0.000000   0.000000   0.366587  -0.022152   0.003945  -0.000251
    41  H    0.000000   0.000000  -0.035874   0.368244  -0.022247   0.000426
    42  H    0.000000   0.000000  -0.036106   0.367367  -0.021223   0.000797
    43  H   -0.000044   0.000777   0.001874  -0.002575  -0.012673   0.339642
    44  H    0.000006   0.000000   0.000100  -0.003075  -0.012139   0.008811
    45  H   -0.000053  -0.000006   0.000001  -0.000280  -0.003671   0.005620
    46  O   -0.000249  -0.015945   0.000000   0.000000  -0.000008   0.000439
    47  H   -0.000014   0.000742   0.000000   0.000000   0.000000  -0.000009
    48  H    0.000101   0.001868   0.000000   0.000000   0.000000  -0.000010
    49  Cu  -0.013522   0.169693   0.001099  -0.003142  -0.005086  -0.018537
              19         20         21         22         23         24
     1  C    0.000000   0.000000   0.000000   0.367934   0.372391   0.375142
     2  C    0.000000   0.000000   0.000002  -0.023116  -0.032793  -0.034502
     3  C    0.000000   0.000004   0.000013   0.004172  -0.007547  -0.005301
     4  C    0.000002  -0.000008   0.001350  -0.000272   0.006808   0.003696
     5  N    0.000001   0.000049  -0.000017  -0.000067   0.000007  -0.000004
     6  C   -0.000171   0.001076  -0.002972   0.000004   0.000013   0.000001
     7  N    0.000052  -0.000234  -0.020902  -0.000004   0.000031  -0.000036
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000002   0.000000   0.000000   0.000000
    10  C    0.000000   0.000004   0.000031   0.000000   0.000000   0.000000
    11  C    0.000001  -0.000012   0.001555   0.000000  -0.000003  -0.000004
    12  N    0.000000   0.000017  -0.000038   0.000000   0.000000   0.000000
    13  C   -0.000065   0.000741  -0.002685   0.000000   0.000000   0.000000
    14  N    0.000041  -0.000111  -0.021113   0.000000   0.000000   0.000000
    15  C    0.003503  -0.000536  -0.000447   0.000000   0.000000   0.000000
    16  C   -0.030331   0.003168   0.004639   0.000000   0.000000   0.000000
    17  C    0.354089  -0.077096  -0.094485   0.000000   0.000000   0.000000
    18  C   -0.059302  -0.216983   0.344836   0.000000   0.000000   0.000000
    19  N    6.488062   0.435020  -0.091802   0.000000   0.000000   0.000000
    20  C    0.435020   5.188860   0.457982   0.000000   0.000000   0.000000
    21  N   -0.091802   0.457982   6.581775   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.441794  -0.019152  -0.017861
    23  H    0.000000   0.000000   0.000000  -0.019152   0.503399  -0.024560
    24  H    0.000000   0.000000   0.000000  -0.017861  -0.024560   0.495082
    25  H    0.000000   0.000000   0.000000  -0.001507  -0.003598   0.002904
    26  H    0.000000   0.000000   0.000000  -0.001822   0.003027  -0.003411
    27  H    0.000000   0.000000   0.000010   0.000006   0.000180   0.000040
    28  H    0.000000   0.000001   0.000002  -0.000002   0.000001   0.000001
    29  H   -0.000010   0.000581   0.000822   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000  -0.000002   0.000011   0.000000   0.000000   0.000001
    36  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
    37  H   -0.000023   0.000181   0.000842   0.000000   0.000000   0.000000
    38  H    0.000008   0.000023  -0.000004   0.000000   0.000000   0.000000
    39  H    0.000006   0.000019  -0.000003   0.000000   0.000000   0.000000
    40  H   -0.000073   0.000002  -0.000004   0.000000   0.000000   0.000000
    41  H   -0.003662   0.000716  -0.000070   0.000000   0.000000   0.000000
    42  H   -0.003747   0.000696  -0.000068   0.000000   0.000000   0.000000
    43  H    0.001674   0.005417  -0.018537   0.000000   0.000000   0.000000
    44  H    0.299321  -0.028900   0.004750   0.000000   0.000000   0.000000
    45  H   -0.018970   0.327137  -0.011398   0.000000   0.000000   0.000000
    46  O   -0.000001  -0.000164  -0.001999   0.000000   0.000000   0.000000
    47  H    0.000000  -0.000009   0.000022   0.000000  -0.000001   0.000000
    48  H    0.000000  -0.000005   0.000029   0.000000   0.000000   0.000000
    49  Cu   0.000531  -0.019590   0.183396  -0.000103   0.000855   0.001098
              25         26         27         28         29         30
     1  C   -0.035380  -0.036143   0.002025   0.000108   0.000001   0.000000
     2  C    0.366005   0.368776  -0.002106  -0.003231  -0.000276   0.000000
     3  C   -0.019755  -0.023540  -0.012356  -0.013325  -0.003701   0.000000
     4  C   -0.000446   0.001891   0.338882   0.007973   0.005903  -0.000003
     5  N   -0.003351  -0.003773   0.001835   0.300427  -0.020081   0.000000
     6  C    0.000398   0.000747   0.005323  -0.027479   0.327632   0.000000
     7  N   -0.000051  -0.000092  -0.018549   0.004819  -0.010660   0.000000
     8  C    0.000000   0.000000   0.000003   0.000000   0.000000   0.372620
     9  C    0.000000   0.000000  -0.000001   0.000000   0.000000  -0.033035
    10  C    0.000000   0.000000   0.000004   0.000000   0.000000  -0.007144
    11  C    0.000000   0.000000   0.000133   0.000000  -0.000002   0.006459
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000005
    13  C    0.000000   0.000000  -0.000013   0.000000   0.000000   0.000015
    14  N    0.000000   0.000000  -0.000144   0.000000  -0.000003   0.000024
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000  -0.000005   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000  -0.000015   0.000000
    18  C    0.000000   0.000000  -0.000007   0.000001   0.000210   0.000000
    19  N    0.000000   0.000000   0.000000   0.000000  -0.000010   0.000000
    20  C    0.000000   0.000000   0.000000   0.000001   0.000581   0.000000
    21  N    0.000000   0.000000   0.000010   0.000002   0.000822   0.000000
    22  H   -0.001507  -0.001822   0.000006  -0.000002   0.000000   0.000000
    23  H   -0.003598   0.003027   0.000180   0.000001   0.000000   0.000000
    24  H    0.002904  -0.003411   0.000040   0.000001   0.000000   0.000000
    25  H    0.474382  -0.029065   0.000141   0.000128   0.000000   0.000000
    26  H   -0.029065   0.488187   0.000076   0.000541  -0.000001   0.000000
    27  H    0.000141   0.000076   0.400998  -0.000056  -0.000056   0.000000
    28  H    0.000128   0.000541  -0.000056   0.356504   0.000917   0.000000
    29  H    0.000000  -0.000001  -0.000056   0.000917   0.410208   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.502523
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.018997
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.024575
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.003606
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.003017
    35  H    0.000000   0.000000   0.000095   0.000000   0.000000   0.000211
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000002   0.000000   0.000008   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000  -0.000004   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000  -0.000008   0.000000
    46  O    0.000000   0.000000   0.000312   0.000000   0.000009   0.000000
    47  H    0.000000   0.000000  -0.000259   0.000000  -0.000001   0.000000
    48  H    0.000000   0.000000  -0.000028   0.000000   0.000000  -0.000001
    49  Cu   0.000628   0.000347   0.004240   0.000829   0.004805   0.000892
              31         32         33         34         35         36
     1  C    0.000000   0.000000   0.000000   0.000000   0.000005   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000  -0.000008   0.000000
     4  C    0.000000  -0.000002   0.000000   0.000000   0.000360   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000000   0.000000   0.000000   0.000000  -0.000016   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000  -0.000170   0.000000
     8  C    0.367600   0.374891  -0.035493  -0.036096   0.002363   0.000109
     9  C   -0.022986  -0.034402   0.366058   0.368156  -0.002691  -0.003134
    10  C    0.004092  -0.005360  -0.019625  -0.022725  -0.013020  -0.013155
    11  C   -0.000284   0.003960  -0.000078   0.001648   0.339698   0.007692
    12  N   -0.000068  -0.000006  -0.003415  -0.003719   0.001902   0.299751
    13  C    0.000004   0.000004   0.000422   0.000737   0.005228  -0.027037
    14  N   -0.000004  -0.000029  -0.000046  -0.000088  -0.019137   0.004891
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
    18  C    0.000000  -0.000001   0.000000  -0.000001  -0.000054   0.000008
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000  -0.000002   0.000000
    21  N    0.000000   0.000000   0.000000   0.000000   0.000011   0.000001
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000095   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H   -0.018997  -0.024575  -0.003606   0.003017   0.000211   0.000001
    31  H    0.442125  -0.017978  -0.001540  -0.001778   0.000007  -0.000002
    32  H   -0.017978   0.495435   0.002914  -0.003435   0.000066   0.000001
    33  H   -0.001540   0.002914   0.475165  -0.029185   0.000139   0.000146
    34  H   -0.001778  -0.003435  -0.029185   0.486961   0.000085   0.000468
    35  H    0.000007   0.000066   0.000139   0.000085   0.406515  -0.000060
    36  H   -0.000002   0.000001   0.000146   0.000468  -0.000060   0.356581
    37  H    0.000000   0.000000   0.000000  -0.000001  -0.000054   0.000941
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000013  -0.000001
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000000   0.000000   0.000000   0.000000  -0.000069   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000  -0.000024   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000  -0.000124   0.000000
    49  Cu  -0.000106   0.001076   0.000641   0.000384   0.005737   0.000726
              37         38         39         40         41         42
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
     7  N   -0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
     8  C    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C   -0.000275   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C   -0.003820  -0.000001   0.000000   0.000000   0.000000   0.000000
    11  C    0.005966   0.000000   0.000000   0.000000   0.000000   0.000000
    12  N   -0.020285   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.327605   0.000001   0.000000   0.000000   0.000000   0.000000
    14  N   -0.010836   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000001   0.374257   0.374712   0.366587  -0.035874  -0.036106
    16  C   -0.000005  -0.034195  -0.034011  -0.022152   0.368244   0.367367
    17  C   -0.000032  -0.005838  -0.006015   0.003945  -0.022247  -0.021223
    18  C    0.000166   0.004990   0.005041  -0.000251   0.000426   0.000797
    19  N   -0.000023   0.000008   0.000006  -0.000073  -0.003662  -0.003747
    20  C    0.000181   0.000023   0.000019   0.000002   0.000716   0.000696
    21  N    0.000842  -0.000004  -0.000003  -0.000004  -0.000070  -0.000068
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H   -0.000054   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000941   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.407064   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.499770  -0.023909  -0.018856   0.003007  -0.003532
    39  H    0.000000  -0.023909   0.496087  -0.018680  -0.003483   0.002985
    40  H    0.000000  -0.018856  -0.018680   0.444752  -0.001727  -0.001712
    41  H    0.000000   0.003007  -0.003483  -0.001727   0.483175  -0.029725
    42  H    0.000000  -0.003532   0.002985  -0.001712  -0.029725   0.483827
    43  H    0.000013   0.000010   0.000077   0.000005   0.000091   0.000098
    44  H   -0.000001   0.000001   0.000001  -0.000002   0.000229   0.000270
    45  H    0.000008   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000014   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H   -0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Cu   0.005310   0.000750   0.000672  -0.000080   0.000410   0.000425
              43         44         45         46         47         48
     1  C    0.000000   0.000000   0.000000  -0.000006  -0.000003   0.000000
     2  C    0.000000   0.000000   0.000000   0.000011   0.000004   0.000000
     3  C   -0.000013   0.000000   0.000000   0.000154   0.000124   0.000008
     4  C    0.000002   0.000000  -0.000004  -0.000257   0.001825   0.000124
     5  N   -0.000004   0.000000   0.000000   0.000011  -0.000038   0.000000
     6  C   -0.000055   0.000012  -0.000096   0.000137   0.000026  -0.000020
     7  N    0.000130   0.000000  -0.000007  -0.014401   0.001588   0.000689
     8  C    0.000000   0.000000   0.000000  -0.000003   0.000000  -0.000001
     9  C   -0.000002   0.000000   0.000000   0.000007   0.000000   0.000003
    10  C   -0.000034   0.000000   0.000000  -0.000040   0.000007   0.000063
    11  C    0.000174   0.000000  -0.000001   0.000549   0.000144   0.001123
    12  N   -0.000040   0.000000   0.000000   0.000017   0.000000  -0.000051
    13  C   -0.000044   0.000006  -0.000053  -0.000249  -0.000014   0.000101
    14  N    0.000777   0.000000  -0.000006  -0.015945   0.000742   0.001868
    15  C    0.001874   0.000100   0.000001   0.000000   0.000000   0.000000
    16  C   -0.002575  -0.003075  -0.000280   0.000000   0.000000   0.000000
    17  C   -0.012673  -0.012139  -0.003671  -0.000008   0.000000   0.000000
    18  C    0.339642   0.008811   0.005620   0.000439  -0.000009  -0.000010
    19  N    0.001674   0.299321  -0.018970  -0.000001   0.000000   0.000000
    20  C    0.005417  -0.028900   0.327137  -0.000164  -0.000009  -0.000005
    21  N   -0.018537   0.004750  -0.011398  -0.001999   0.000022   0.000029
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000002   0.000000   0.000000   0.000312  -0.000259  -0.000028
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000008  -0.000004  -0.000008   0.000009  -0.000001   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000013   0.000000   0.000000  -0.000069  -0.000024  -0.000124
    36  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000013  -0.000001   0.000008   0.000014   0.000000  -0.000003
    38  H    0.000010   0.000001   0.000000   0.000000   0.000000   0.000000
    39  H    0.000077   0.000001   0.000000   0.000000   0.000000   0.000000
    40  H    0.000005  -0.000002   0.000000   0.000000   0.000000   0.000000
    41  H    0.000091   0.000229   0.000000   0.000000   0.000000   0.000000
    42  H    0.000098   0.000270   0.000000   0.000000   0.000000   0.000000
    43  H    0.395063  -0.000053  -0.000048   0.000000   0.000000   0.000000
    44  H   -0.000053   0.358025   0.000574   0.000000   0.000000   0.000000
    45  H   -0.000048   0.000574   0.403249   0.000024   0.000000   0.000000
    46  O    0.000000   0.000000   0.000024   8.114297   0.264862   0.264666
    47  H    0.000000   0.000000   0.000000   0.264862   0.300794  -0.018602
    48  H    0.000000   0.000000   0.000000   0.264666  -0.018602   0.300805
    49  Cu   0.004869   0.000551   0.007143   0.107225  -0.008350  -0.007961
              49
     1  C    0.001448
     2  C   -0.002786
     3  C   -0.002385
     4  C   -0.013534
     5  N    0.000478
     6  C   -0.012516
     7  N    0.168755
     8  C    0.001435
     9  C   -0.003118
    10  C   -0.003736
    11  C   -0.015167
    12  N    0.000994
    13  C   -0.013522
    14  N    0.169693
    15  C    0.001099
    16  C   -0.003142
    17  C   -0.005086
    18  C   -0.018537
    19  N    0.000531
    20  C   -0.019590
    21  N    0.183396
    22  H   -0.000103
    23  H    0.000855
    24  H    0.001098
    25  H    0.000628
    26  H    0.000347
    27  H    0.004240
    28  H    0.000829
    29  H    0.004805
    30  H    0.000892
    31  H   -0.000106
    32  H    0.001076
    33  H    0.000641
    34  H    0.000384
    35  H    0.005737
    36  H    0.000726
    37  H    0.005310
    38  H    0.000750
    39  H    0.000672
    40  H   -0.000080
    41  H    0.000410
    42  H    0.000425
    43  H    0.004869
    44  H    0.000551
    45  H    0.007143
    46  O    0.107225
    47  H   -0.008350
    48  H   -0.007961
    49  Cu  17.715951
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.000119   0.000041   0.000043  -0.000033   0.000001   0.000002
     2  C    0.000041   0.001296  -0.000750  -0.000108   0.000092  -0.000031
     3  C    0.000043  -0.000750   0.008708   0.000417  -0.000435   0.000247
     4  C   -0.000033  -0.000108   0.000417   0.003710   0.000258   0.001205
     5  N    0.000001   0.000092  -0.000435   0.000258   0.001114   0.002587
     6  C    0.000002  -0.000031   0.000247   0.001205   0.002587  -0.013260
     7  N   -0.000014   0.000260  -0.002676  -0.007380  -0.001414   0.000120
     8  C    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000001   0.000000   0.000000
    10  C    0.000000   0.000000   0.000000  -0.000016   0.000000   0.000000
    11  C   -0.000001   0.000001  -0.000016   0.000291   0.000000  -0.000006
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000   0.000000  -0.000007   0.000000   0.000000
    14  N    0.000000   0.000000   0.000015  -0.000562   0.000000   0.000042
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000  -0.000001   0.000003  -0.000001  -0.000008
    18  C    0.000000   0.000000  -0.000002   0.000022  -0.000002  -0.000061
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000003
    20  C    0.000000   0.000000   0.000001  -0.000004   0.000001  -0.000007
    21  N    0.000000   0.000001  -0.000049   0.000336  -0.000015  -0.000239
    22  H    0.000006  -0.000005   0.000001  -0.000003   0.000000   0.000000
    23  H   -0.000010  -0.000022   0.000040  -0.000011  -0.000001   0.000001
    24  H    0.000002  -0.000004   0.000003   0.000005  -0.000001   0.000000
    25  H   -0.000030   0.000015  -0.000018   0.000014   0.000002  -0.000004
    26  H   -0.000060  -0.000004  -0.000064   0.000005   0.000003   0.000002
    27  H   -0.000009   0.000033  -0.000259   0.000849   0.000006  -0.000034
    28  H    0.000000   0.000076  -0.000018  -0.000102  -0.000886  -0.000030
    29  H    0.000000   0.000004  -0.000041  -0.000038  -0.000401  -0.000003
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000017   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000001  -0.000005   0.000000   0.000003
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    46  O   -0.000001   0.000002  -0.000088   0.001446   0.000002  -0.000119
    47  H    0.000000  -0.000001   0.000032  -0.000274   0.000000   0.000013
    48  H    0.000000   0.000000   0.000002  -0.000043   0.000000   0.000003
    49  Cu   0.000008  -0.000045   0.000263  -0.001651  -0.000088   0.000687
               7          8          9         10         11         12
     1  C   -0.000014   0.000000   0.000000   0.000000  -0.000001   0.000000
     2  C    0.000260   0.000000   0.000000   0.000000   0.000001   0.000000
     3  C   -0.002676   0.000000   0.000000   0.000000  -0.000016   0.000000
     4  C   -0.007380  -0.000001   0.000001  -0.000016   0.000291   0.000000
     5  N   -0.001414   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000120   0.000000   0.000000   0.000000  -0.000006   0.000000
     7  N    0.148635   0.000000   0.000000   0.000017  -0.000586   0.000000
     8  C    0.000000   0.000116   0.000049   0.000044  -0.000030   0.000000
     9  C    0.000000   0.000049   0.001185  -0.000751  -0.000030   0.000106
    10  C    0.000017   0.000044  -0.000751   0.009324  -0.000003  -0.000422
    11  C   -0.000586  -0.000030  -0.000030  -0.000003   0.004222   0.000236
    12  N    0.000000   0.000000   0.000106  -0.000422   0.000236   0.000966
    13  C    0.000049   0.000002  -0.000037   0.000294   0.001131   0.002595
    14  N    0.003724  -0.000014   0.000229  -0.002802  -0.007269  -0.001309
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C   -0.000109   0.000000   0.000000  -0.000002   0.000005  -0.000001
    18  C   -0.000386   0.000000   0.000000   0.000001   0.000021   0.000001
    19  N   -0.000007   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000411   0.000000   0.000000   0.000000  -0.000003   0.000000
    21  N   -0.013622   0.000000   0.000001  -0.000062   0.000400  -0.000008
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H   -0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H   -0.000006   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H   -0.000015   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H   -0.000213   0.000000   0.000000   0.000000   0.000018   0.000000
    28  H    0.000344   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H   -0.000137   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000  -0.000010  -0.000025   0.000043  -0.000014  -0.000001
    31  H    0.000000   0.000004  -0.000004   0.000000  -0.000003   0.000000
    32  H    0.000000   0.000001  -0.000005   0.000005   0.000005  -0.000001
    33  H    0.000000  -0.000029   0.000018  -0.000024   0.000014   0.000004
    34  H    0.000000  -0.000058   0.000014  -0.000091   0.000002  -0.000004
    35  H   -0.000004  -0.000009   0.000030  -0.000240   0.000820   0.000006
    36  H    0.000000   0.000000   0.000063  -0.000005  -0.000093  -0.000909
    37  H   -0.000002   0.000000   0.000003  -0.000051  -0.000031  -0.000377
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000061   0.000000   0.000000   0.000003  -0.000015   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000008   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O   -0.007904   0.000000   0.000001  -0.000086   0.001136   0.000001
    47  H    0.000804   0.000000   0.000000   0.000002  -0.000032   0.000000
    48  H    0.000131   0.000000  -0.000001   0.000031  -0.000202   0.000001
    49  Cu  -0.023384   0.000007  -0.000037   0.000293  -0.001798  -0.000114
              13         14         15         16         17         18
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000015   0.000000   0.000000  -0.000001  -0.000002
     4  C   -0.000007  -0.000562   0.000000   0.000000   0.000003   0.000022
     5  N    0.000000   0.000000   0.000000   0.000000  -0.000001  -0.000002
     6  C    0.000000   0.000042   0.000000   0.000000  -0.000008  -0.000061
     7  N    0.000049   0.003724   0.000000   0.000001  -0.000109  -0.000386
     8  C    0.000002  -0.000014   0.000000   0.000000   0.000000   0.000000
     9  C   -0.000037   0.000229   0.000000   0.000000   0.000000   0.000000
    10  C    0.000294  -0.002802   0.000000   0.000000  -0.000002   0.000001
    11  C    0.001131  -0.007269   0.000000   0.000000   0.000005   0.000021
    12  N    0.002595  -0.001309   0.000000   0.000000  -0.000001   0.000001
    13  C   -0.012821   0.000314  -0.000001   0.000000  -0.000016  -0.000064
    14  N    0.000314   0.146160  -0.000001   0.000002  -0.000142  -0.000310
    15  C   -0.000001  -0.000001   0.000228  -0.000048   0.000165  -0.000027
    16  C    0.000000   0.000002  -0.000048   0.000765  -0.000823   0.000043
    17  C   -0.000016  -0.000142   0.000165  -0.000823   0.009668   0.001879
    18  C   -0.000064  -0.000310  -0.000027   0.000043   0.001879  -0.009362
    19  N    0.000002  -0.000006   0.000002   0.000100  -0.000202   0.000519
    20  C   -0.000001   0.000291   0.000010  -0.000036  -0.000083   0.000860
    21  N   -0.000371  -0.013524  -0.000064   0.000337  -0.004451  -0.000033
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000  -0.000006   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000  -0.000003   0.000000   0.000000   0.000013   0.000027
    30  H    0.000001  -0.000002   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000  -0.000001   0.000000   0.000000   0.000000   0.000000
    33  H   -0.000004  -0.000007   0.000000   0.000000   0.000000   0.000000
    34  H    0.000003  -0.000015   0.000000   0.000000   0.000000   0.000000
    35  H   -0.000032  -0.000182   0.000000   0.000000   0.000000   0.000000
    36  H   -0.000035   0.000349   0.000000   0.000000   0.000000   0.000000
    37  H   -0.000014  -0.000112   0.000000   0.000000   0.000014   0.000018
    38  H    0.000000   0.000000  -0.000001  -0.000006   0.000019  -0.000006
    39  H    0.000000   0.000000   0.000000  -0.000002   0.000012  -0.000002
    40  H    0.000000   0.000000  -0.000036   0.000001   0.000002  -0.000006
    41  H    0.000000   0.000000  -0.000043   0.000030  -0.000036  -0.000036
    42  H    0.000000   0.000000  -0.000039   0.000030  -0.000029  -0.000028
    43  H    0.000009   0.000111  -0.000041   0.000070  -0.000722   0.000508
    44  H    0.000000   0.000000  -0.000002   0.000058   0.000036  -0.000052
    45  H    0.000000   0.000004   0.000000   0.000001  -0.000004  -0.000078
    46  O   -0.000132  -0.007643   0.000000   0.000000   0.000002   0.000022
    47  H    0.000003   0.000134   0.000000   0.000000   0.000000  -0.000001
    48  H    0.000010   0.000749   0.000000   0.000000   0.000000  -0.000001
    49  Cu   0.000570  -0.022860   0.000003  -0.000046  -0.000555   0.001325
              19         20         21         22         23         24
     1  C    0.000000   0.000000   0.000000   0.000006  -0.000010   0.000002
     2  C    0.000000   0.000000   0.000001  -0.000005  -0.000022  -0.000004
     3  C    0.000000   0.000001  -0.000049   0.000001   0.000040   0.000003
     4  C    0.000000  -0.000004   0.000336  -0.000003  -0.000011   0.000005
     5  N    0.000000   0.000001  -0.000015   0.000000  -0.000001  -0.000001
     6  C    0.000003  -0.000007  -0.000239   0.000000   0.000001   0.000000
     7  N   -0.000007   0.000411  -0.013622   0.000000  -0.000002   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000  -0.000062   0.000000   0.000000   0.000000
    11  C    0.000000  -0.000003   0.000400   0.000000   0.000000   0.000000
    12  N    0.000000   0.000000  -0.000008   0.000000   0.000000   0.000000
    13  C    0.000002  -0.000001  -0.000371   0.000000   0.000000   0.000000
    14  N   -0.000006   0.000291  -0.013524   0.000000   0.000000   0.000000
    15  C    0.000002   0.000010  -0.000064   0.000000   0.000000   0.000000
    16  C    0.000100  -0.000036   0.000337   0.000000   0.000000   0.000000
    17  C   -0.000202  -0.000083  -0.004451   0.000000   0.000000   0.000000
    18  C    0.000519   0.000860  -0.000033   0.000000   0.000000   0.000000
    19  N    0.003961   0.001902  -0.002606   0.000000   0.000000   0.000000
    20  C    0.001902  -0.005502  -0.007470   0.000000   0.000000   0.000000
    21  N   -0.002606  -0.007470   0.219367   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000003   0.000000   0.000001
    23  H    0.000000   0.000000   0.000000   0.000000   0.000027   0.000003
    24  H    0.000000   0.000000   0.000000   0.000001   0.000003  -0.000007
    25  H    0.000000   0.000000   0.000000   0.000002   0.000004   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000003   0.000002
    27  H    0.000000   0.000000   0.000004   0.000000  -0.000006  -0.000001
    28  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
    29  H    0.000005  -0.000050   0.000240   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000004   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
    37  H    0.000002  -0.000025   0.000174   0.000000   0.000000   0.000000
    38  H   -0.000001   0.000000  -0.000002   0.000000   0.000000   0.000000
    39  H   -0.000001   0.000000  -0.000001   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H   -0.000006   0.000006  -0.000017   0.000000   0.000000   0.000000
    42  H    0.000001   0.000004  -0.000014   0.000000   0.000000   0.000000
    43  H    0.000007  -0.000059  -0.000226   0.000000   0.000000   0.000000
    44  H   -0.001506  -0.000132   0.000538   0.000000   0.000000   0.000000
    45  H   -0.000162   0.000800  -0.000179   0.000000   0.000000   0.000000
    46  O    0.000000  -0.000053   0.001440   0.000000   0.000000   0.000000
    47  H    0.000000   0.000003  -0.000042   0.000000   0.000000   0.000000
    48  H    0.000000   0.000003  -0.000039   0.000000   0.000000   0.000000
    49  Cu   0.000060   0.001167  -0.048934   0.000000   0.000008   0.000001
              25         26         27         28         29         30
     1  C   -0.000030  -0.000060  -0.000009   0.000000   0.000000   0.000000
     2  C    0.000015  -0.000004   0.000033   0.000076   0.000004   0.000000
     3  C   -0.000018  -0.000064  -0.000259  -0.000018  -0.000041   0.000000
     4  C    0.000014   0.000005   0.000849  -0.000102  -0.000038   0.000000
     5  N    0.000002   0.000003   0.000006  -0.000886  -0.000401   0.000000
     6  C   -0.000004   0.000002  -0.000034  -0.000030  -0.000003   0.000000
     7  N   -0.000006  -0.000015  -0.000213   0.000344  -0.000137   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000010
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000025
    10  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000043
    11  C    0.000000   0.000000   0.000018   0.000000   0.000000  -0.000014
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    13  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    14  N    0.000000   0.000000  -0.000006   0.000000  -0.000003  -0.000002
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000013   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000027   0.000000
    19  N    0.000000   0.000000   0.000000   0.000000   0.000005   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000  -0.000050   0.000000
    21  N    0.000000   0.000000   0.000004   0.000001   0.000240   0.000000
    22  H    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000004   0.000003  -0.000006   0.000000   0.000000   0.000000
    24  H    0.000000   0.000002  -0.000001   0.000000   0.000000   0.000000
    25  H    0.000070   0.000032   0.000000  -0.000009   0.000000   0.000000
    26  H    0.000032   0.000588  -0.000001  -0.000039   0.000000   0.000000
    27  H    0.000000  -0.000001   0.000447   0.000000   0.000001   0.000000
    28  H   -0.000009  -0.000039   0.000000   0.001282   0.000101   0.000000
    29  H    0.000000   0.000000   0.000001   0.000101   0.001489   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000032
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000003
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000005
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000003
    35  H    0.000000   0.000000   0.000002   0.000000   0.000000  -0.000005
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000  -0.000002   0.000000
    46  O    0.000000   0.000000   0.000051   0.000000   0.000006   0.000000
    47  H    0.000000   0.000000  -0.000011   0.000000  -0.000001   0.000000
    48  H    0.000000   0.000000  -0.000002   0.000000   0.000000   0.000000
    49  Cu   0.000002   0.000003  -0.000136   0.000003   0.000162   0.000007
              31         32         33         34         35         36
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000   0.000017   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000  -0.000004   0.000000
     8  C    0.000004   0.000001  -0.000029  -0.000058  -0.000009   0.000000
     9  C   -0.000004  -0.000005   0.000018   0.000014   0.000030   0.000063
    10  C    0.000000   0.000005  -0.000024  -0.000091  -0.000240  -0.000005
    11  C   -0.000003   0.000005   0.000014   0.000002   0.000820  -0.000093
    12  N    0.000000  -0.000001   0.000004  -0.000004   0.000006  -0.000909
    13  C    0.000000   0.000000  -0.000004   0.000003  -0.000032  -0.000035
    14  N    0.000000  -0.000001  -0.000007  -0.000015  -0.000182   0.000349
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  N    0.000000   0.000000   0.000000   0.000000   0.000004   0.000001
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000002   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000003   0.000005   0.000003  -0.000005   0.000000
    31  H    0.000001   0.000001   0.000002   0.000000   0.000000   0.000000
    32  H    0.000001  -0.000007   0.000000   0.000003  -0.000001   0.000000
    33  H    0.000002   0.000000   0.000071   0.000032   0.000000  -0.000010
    34  H    0.000000   0.000003   0.000032   0.000619  -0.000001  -0.000038
    35  H    0.000000  -0.000001   0.000000  -0.000001   0.000417   0.000000
    36  H    0.000000   0.000000  -0.000010  -0.000038   0.000000   0.001282
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000098
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000000   0.000000   0.000000   0.000000   0.000031   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000  -0.000005   0.000000
    49  Cu   0.000000   0.000000   0.000002   0.000001  -0.000096   0.000002
              37         38         39         40         41         42
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  N   -0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C   -0.000051   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C   -0.000031   0.000000   0.000000   0.000000   0.000000   0.000000
    12  N   -0.000377   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C   -0.000014   0.000000   0.000000   0.000000   0.000000   0.000000
    14  N   -0.000112   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000  -0.000001   0.000000  -0.000036  -0.000043  -0.000039
    16  C    0.000000  -0.000006  -0.000002   0.000001   0.000030   0.000030
    17  C    0.000014   0.000019   0.000012   0.000002  -0.000036  -0.000029
    18  C    0.000018  -0.000006  -0.000002  -0.000006  -0.000036  -0.000028
    19  N    0.000002  -0.000001  -0.000001   0.000000  -0.000006   0.000001
    20  C   -0.000025   0.000000   0.000000   0.000000   0.000006   0.000004
    21  N    0.000174  -0.000002  -0.000001   0.000000  -0.000017  -0.000014
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000098   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.001436   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000  -0.000004   0.000001   0.000006   0.000001   0.000002
    39  H    0.000000   0.000001  -0.000010   0.000005   0.000001   0.000000
    40  H    0.000000   0.000006   0.000005   0.000007   0.000008   0.000007
    41  H    0.000000   0.000001   0.000001   0.000008   0.000330   0.000024
    42  H    0.000000   0.000002   0.000000   0.000007   0.000024   0.000244
    43  H   -0.000002  -0.000004  -0.000003   0.000000  -0.000002  -0.000002
    44  H    0.000000   0.000000   0.000000   0.000000  -0.000032  -0.000027
    45  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000008   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H   -0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Cu   0.000213   0.000006   0.000005   0.000003   0.000019   0.000016
              43         44         45         46         47         48
     1  C    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000002  -0.000001   0.000000
     3  C    0.000001   0.000000   0.000000  -0.000088   0.000032   0.000002
     4  C   -0.000005   0.000000   0.000000   0.001446  -0.000274  -0.000043
     5  N    0.000000   0.000000   0.000000   0.000002   0.000000   0.000000
     6  C    0.000003   0.000000  -0.000001  -0.000119   0.000013   0.000003
     7  N    0.000061   0.000000   0.000008  -0.007904   0.000804   0.000131
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000001   0.000000  -0.000001
    10  C    0.000003   0.000000   0.000000  -0.000086   0.000002   0.000031
    11  C   -0.000015   0.000000   0.000000   0.001136  -0.000032  -0.000202
    12  N    0.000000   0.000000   0.000000   0.000001   0.000000   0.000001
    13  C    0.000009   0.000000   0.000000  -0.000132   0.000003   0.000010
    14  N    0.000111   0.000000   0.000004  -0.007643   0.000134   0.000749
    15  C   -0.000041  -0.000002   0.000000   0.000000   0.000000   0.000000
    16  C    0.000070   0.000058   0.000001   0.000000   0.000000   0.000000
    17  C   -0.000722   0.000036  -0.000004   0.000002   0.000000   0.000000
    18  C    0.000508  -0.000052  -0.000078   0.000022  -0.000001  -0.000001
    19  N    0.000007  -0.001506  -0.000162   0.000000   0.000000   0.000000
    20  C   -0.000059  -0.000132   0.000800  -0.000053   0.000003   0.000003
    21  N   -0.000226   0.000538  -0.000179   0.001440  -0.000042  -0.000039
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000051  -0.000011  -0.000002
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H   -0.000001  -0.000001  -0.000002   0.000006  -0.000001   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000031  -0.000001  -0.000005
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H   -0.000002   0.000000  -0.000001   0.000008   0.000000  -0.000003
    38  H   -0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H   -0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H   -0.000002  -0.000032   0.000000   0.000000   0.000000   0.000000
    42  H   -0.000002  -0.000027   0.000000   0.000000   0.000000   0.000000
    43  H    0.001016   0.000002   0.000000  -0.000001   0.000000   0.000000
    44  H    0.000002   0.002903   0.000039   0.000000   0.000000   0.000000
    45  H    0.000000   0.000039   0.000548  -0.000001   0.000000   0.000000
    46  O   -0.000001   0.000000  -0.000001   0.076293  -0.002109  -0.002012
    47  H    0.000000   0.000000   0.000000  -0.002109   0.002240   0.000641
    48  H    0.000000   0.000000   0.000000  -0.002012   0.000641   0.001859
    49  Cu   0.000422  -0.000090   0.000023  -0.025546   0.001103   0.001078
              49
     1  C    0.000008
     2  C   -0.000045
     3  C    0.000263
     4  C   -0.001651
     5  N   -0.000088
     6  C    0.000687
     7  N   -0.023384
     8  C    0.000007
     9  C   -0.000037
    10  C    0.000293
    11  C   -0.001798
    12  N   -0.000114
    13  C    0.000570
    14  N   -0.022860
    15  C    0.000003
    16  C   -0.000046
    17  C   -0.000555
    18  C    0.001325
    19  N    0.000060
    20  C    0.001167
    21  N   -0.048934
    22  H    0.000000
    23  H    0.000008
    24  H    0.000001
    25  H    0.000002
    26  H    0.000003
    27  H   -0.000136
    28  H    0.000003
    29  H    0.000162
    30  H    0.000007
    31  H    0.000000
    32  H    0.000000
    33  H    0.000002
    34  H    0.000001
    35  H   -0.000096
    36  H    0.000002
    37  H    0.000213
    38  H    0.000006
    39  H    0.000005
    40  H    0.000003
    41  H    0.000019
    42  H    0.000016
    43  H    0.000422
    44  H   -0.000090
    45  H    0.000023
    46  O   -0.025546
    47  H    0.001103
    48  H    0.001078
    49  Cu   0.757002
 Mulliken charges and spin densities:
               1          2
     1  C   -0.610215   0.000066
     2  C   -0.421724   0.000850
     3  C    0.343543   0.005356
     4  C   -0.261592  -0.001660
     5  N   -0.375092   0.000823
     6  C   -0.075924  -0.008886
     7  N   -0.326431   0.096703
     8  C   -0.610510   0.000072
     9  C   -0.422706   0.000811
    10  C    0.339532   0.005502
    11  C   -0.244174  -0.001831
    12  N   -0.375417   0.000772
    13  C   -0.079818  -0.008551
    14  N   -0.333915   0.095357
    15  C   -0.608715   0.000103
    16  C   -0.423736   0.000476
    17  C    0.337856   0.004633
    18  C   -0.249944  -0.005207
    19  N   -0.374155   0.002068
    20  C   -0.078043  -0.007964
    21  N   -0.315524   0.130875
    22  H    0.249996   0.000005
    23  H    0.200938   0.000034
    24  H    0.207716   0.000004
    25  H    0.248566   0.000073
    26  H    0.234257   0.000454
    27  H    0.279266   0.000731
    28  H    0.371841   0.000725
    29  H    0.283724   0.001367
    30  H    0.201595   0.000037
    31  H    0.249914   0.000003
    32  H    0.207441   0.000004
    33  H    0.247504   0.000073
    34  H    0.235571   0.000470
    35  H    0.272994   0.000751
    36  H    0.372071   0.000706
    37  H    0.287226   0.001350
    38  H    0.203518   0.000011
    39  H    0.206500   0.000006
    40  H    0.248244  -0.000005
    41  H    0.240492   0.000250
    42  H    0.239647   0.000190
    43  H    0.284140   0.001130
    44  H    0.371523   0.001735
    45  H    0.290785   0.000994
    46  O   -0.719593   0.034748
    47  H    0.457173   0.002503
    48  H    0.457326   0.002197
    49  Cu   0.736328   0.639085
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.048435   0.000109
     2  C    0.061099   0.001377
     3  C    0.343543   0.005356
     4  C    0.017674  -0.000929
     5  N   -0.003251   0.001548
     6  C    0.207800  -0.007519
     7  N   -0.326431   0.096703
     8  C    0.048441   0.000117
     9  C    0.060369   0.001353
    10  C    0.339532   0.005502
    11  C    0.028820  -0.001080
    12  N   -0.003345   0.001478
    13  C    0.207408  -0.007201
    14  N   -0.333915   0.095357
    15  C    0.049546   0.000116
    16  C    0.056403   0.000916
    17  C    0.337856   0.004633
    18  C    0.034197  -0.004077
    19  N   -0.002631   0.003803
    20  C    0.212742  -0.006970
    21  N   -0.315524   0.130875
    46  O    0.194906   0.039449
    49  Cu   0.736328   0.639085
 Electronic spatial extent (au):  <R**2>=           9920.0960
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              1.0393    Y=             -2.1571    Z=             -4.1426  Tot=              4.7848
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -41.1526   YY=            -48.0003   ZZ=           -107.7568
   XY=              7.4064   XZ=             -2.8925   YZ=             -0.0357
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             24.4840   YY=             17.6363   ZZ=            -42.1202
   XY=              7.4064   XZ=             -2.8925   YZ=             -0.0357
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -97.0796  YYY=            -24.2547  ZZZ=            -90.6689  XYY=            125.2223
  XXY=            -46.7409  XXZ=             18.2798  XZZ=             -1.4220  YZZ=              0.1867
  YYZ=            -11.3469  XYZ=             12.1748
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -4157.2352 YYYY=          -3890.3197 ZZZZ=          -1381.7365 XXXY=            287.0905
 XXXZ=           -257.6790 YYYX=             49.9382 YYYZ=            178.2122 ZZZX=             90.6422
 ZZZY=            -87.4688 XXYY=          -1093.1255 XXZZ=          -1047.8515 YYZZ=           -915.2808
 XXYZ=            -72.3332 YYXZ=             54.8179 ZZXY=           -118.9150
 N-N= 2.226277104636D+03 E-N=-7.191363967123D+03  KE= 1.111479274601D+03
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00005       0.05977       0.02133       0.01994
     2  C(13)              0.00036       0.39994       0.14271       0.13341
     3  C(13)              0.00408       4.58200       1.63497       1.52839
     4  C(13)              0.00418       4.70018       1.67714       1.56781
     5  N(14)              0.00443       1.43245       0.51114       0.47782
     6  C(13)              0.00042       0.47042       0.16786       0.15692
     7  N(14)              0.11598      37.47448      13.37183      12.50014
     8  C(13)              0.00005       0.06134       0.02189       0.02046
     9  C(13)              0.00034       0.38197       0.13630       0.12741
    10  C(13)              0.00415       4.66243       1.66367       1.55522
    11  C(13)              0.00438       4.92016       1.75564       1.64119
    12  N(14)              0.00432       1.39571       0.49802       0.46556
    13  C(13)              0.00048       0.53844       0.19213       0.17960
    14  N(14)              0.11396      36.82213      13.13905      12.28254
    15  C(13)              0.00005       0.05951       0.02123       0.01985
    16  C(13)              0.00015       0.17321       0.06181       0.05778
    17  C(13)              0.00348       3.91532       1.39708       1.30601
    18  C(13)             -0.00202      -2.26539      -0.80835      -0.75565
    19  N(14)              0.00877       2.83336       1.01101       0.94511
    20  C(13)              0.01064      11.96694       4.27010       3.99174
    21  N(14)              0.16869      54.50553      19.44893      18.18109
    22  H(1)               0.00001       0.03024       0.01079       0.01009
    23  H(1)               0.00001       0.05330       0.01902       0.01778
    24  H(1)               0.00000       0.00883       0.00315       0.00294
    25  H(1)               0.00003       0.14977       0.05344       0.04996
    26  H(1)               0.00021       0.95989       0.34251       0.32019
    27  H(1)               0.00049       2.20846       0.78803       0.73666
    28  H(1)               0.00026       1.17408       0.41894       0.39163
    29  H(1)               0.00044       1.96571       0.70142       0.65569
    30  H(1)               0.00001       0.05672       0.02024       0.01892
    31  H(1)               0.00001       0.02622       0.00936       0.00875
    32  H(1)               0.00000       0.00638       0.00228       0.00213
    33  H(1)               0.00003       0.14617       0.05216       0.04876
    34  H(1)               0.00022       0.98346       0.35092       0.32805
    35  H(1)               0.00052       2.31699       0.82676       0.77287
    36  H(1)               0.00025       1.11387       0.39746       0.37155
    37  H(1)               0.00044       1.98626       0.70875       0.66254
    38  H(1)               0.00001       0.02332       0.00832       0.00778
    39  H(1)               0.00000       0.01360       0.00485       0.00454
    40  H(1)               0.00000       0.01199       0.00428       0.00400
    41  H(1)               0.00012       0.52310       0.18666       0.17449
    42  H(1)               0.00009       0.39615       0.14136       0.13214
    43  H(1)               0.00041       1.81711       0.64839       0.60612
    44  H(1)               0.00070       3.14117       1.12085       1.04778
    45  H(1)               0.00052       2.31640       0.82655       0.77267
    46  O(17)              0.11969     -72.55544     -25.88958     -24.20189
    47  H(1)               0.00128       5.74298       2.04924       1.91565
    48  H(1)               0.00111       4.97364       1.77472       1.65903
    49  Cu(63)             0.00000      -0.00025      -0.00009      -0.00008
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000742     -0.000430     -0.000311
     2   Atom        0.002342     -0.001787     -0.000555
     3   Atom        0.004673     -0.003385     -0.001287
     4   Atom        0.014228     -0.007004     -0.007225
     5   Atom        0.006903     -0.000862     -0.006040
     6   Atom        0.001192      0.011451     -0.012644
     7   Atom        0.128380     -0.090770     -0.037611
     8   Atom       -0.000528      0.000757     -0.000229
     9   Atom       -0.000790      0.001564     -0.000774
    10   Atom        0.001637      0.001216     -0.002853
    11   Atom       -0.007950      0.013418     -0.005468
    12   Atom        0.003144      0.002458     -0.005602
    13   Atom        0.015086     -0.003265     -0.011821
    14   Atom       -0.014531      0.076716     -0.062185
    15   Atom       -0.000288     -0.000244      0.000532
    16   Atom       -0.000121      0.000597     -0.000476
    17   Atom        0.000406      0.002945     -0.003351
    18   Atom       -0.004954     -0.002593      0.007547
    19   Atom       -0.004352      0.006530     -0.002178
    20   Atom       -0.011686      0.010928      0.000758
    21   Atom        0.022539      0.095777     -0.118317
    22   Atom        0.000488     -0.000362     -0.000126
    23   Atom        0.000975     -0.000432     -0.000543
    24   Atom        0.000412     -0.000626      0.000214
    25   Atom        0.001303     -0.000797     -0.000506
    26   Atom        0.000652     -0.000654      0.000002
    27   Atom        0.003667     -0.000823     -0.002844
    28   Atom        0.000855      0.000253     -0.001108
    29   Atom       -0.000829      0.004981     -0.004152
    30   Atom       -0.000776      0.001220     -0.000443
    31   Atom       -0.000433      0.000522     -0.000089
    32   Atom       -0.000804      0.000476      0.000328
    33   Atom       -0.000481      0.001031     -0.000550
    34   Atom       -0.000195      0.000370     -0.000175
    35   Atom       -0.003590      0.005065     -0.001475
    36   Atom        0.001362     -0.000093     -0.001269
    37   Atom        0.006664     -0.002892     -0.003773
    38   Atom        0.000018     -0.000558      0.000540
    39   Atom       -0.000540     -0.000284      0.000824
    40   Atom       -0.000119     -0.000162      0.000281
    41   Atom       -0.000295      0.000540     -0.000245
    42   Atom        0.000410     -0.000039     -0.000371
    43   Atom       -0.002468     -0.003271      0.005739
    44   Atom       -0.000345      0.001448     -0.001103
    45   Atom       -0.002672      0.002732     -0.000060
    46   Atom       -0.049203     -0.027888      0.077091
    47   Atom        0.006512     -0.005831     -0.000681
    48   Atom       -0.005873      0.006220     -0.000347
    49   Atom        1.573524      1.116334     -2.689858
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.000369     -0.000968      0.000322
     2   Atom        0.000442     -0.002424     -0.000224
     3   Atom        0.004278     -0.005624     -0.003169
     4   Atom       -0.005829     -0.014069      0.003433
     5   Atom        0.004329     -0.007611     -0.001084
     6   Atom        0.008397     -0.007090     -0.001520
     7   Atom        0.063256     -0.099813     -0.033279
     8   Atom        0.000220      0.000027      0.001040
     9   Atom        0.001881      0.001047      0.001986
    10   Atom        0.006423      0.004480      0.003361
    11   Atom        0.004266      0.001321      0.015298
    12   Atom        0.006939      0.001858      0.006528
    13   Atom        0.005433     -0.002178      0.005423
    14   Atom        0.125503      0.056065      0.061088
    15   Atom       -0.000563      0.000773     -0.000592
    16   Atom       -0.001839      0.001269     -0.001460
    17   Atom       -0.004432      0.002153     -0.003472
    18   Atom       -0.008239      0.009559     -0.006688
    19   Atom       -0.014730      0.005931     -0.004800
    20   Atom       -0.017882     -0.002616      0.013941
    21   Atom       -0.163482      0.052384     -0.078370
    22   Atom       -0.000279     -0.000589      0.000178
    23   Atom       -0.000790     -0.000790      0.000322
    24   Atom       -0.000455     -0.001148      0.000488
    25   Atom        0.000120     -0.000476     -0.000042
    26   Atom        0.000210     -0.000929     -0.000295
    27   Atom       -0.004778     -0.004755      0.002709
    28   Atom        0.001571     -0.000859     -0.000553
    29   Atom        0.004650     -0.000196     -0.000571
    30   Atom       -0.000090     -0.000034      0.000959
    31   Atom        0.000123      0.000069      0.000630
    32   Atom        0.000155      0.000082      0.001242
    33   Atom        0.000749      0.000207      0.000364
    34   Atom        0.000663      0.000618      0.000701
    35   Atom       -0.001456     -0.001214      0.006271
    36   Atom        0.001591      0.000262      0.000372
    37   Atom        0.002194     -0.001785     -0.000489
    38   Atom       -0.000418      0.001083     -0.000503
    39   Atom       -0.000389      0.000625     -0.000906
    40   Atom       -0.000320      0.000501     -0.000450
    41   Atom       -0.000629      0.000464     -0.000812
    42   Atom       -0.000834      0.000598     -0.000543
    43   Atom       -0.001607      0.004692     -0.003052
    44   Atom       -0.002052     -0.000119      0.000371
    45   Atom       -0.003587     -0.002316      0.005243
    46   Atom       -0.042574      0.069656     -0.088921
    47   Atom       -0.002201      0.010596     -0.004979
    48   Atom        0.001272      0.001824     -0.011883
    49   Atom        0.422234      0.784165     -1.466935
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0009    -0.122    -0.043    -0.041  0.4540 -0.2294  0.8610
     1 C(13)  Bbb    -0.0005    -0.072    -0.026    -0.024  0.3303  0.9408  0.0765
              Bcc     0.0014     0.193     0.069     0.065  0.8275 -0.2497 -0.5029
 
              Baa    -0.0019    -0.260    -0.093    -0.087  0.4983 -0.2132  0.8404
     2 C(13)  Bbb    -0.0018    -0.245    -0.087    -0.082  0.0300  0.9730  0.2291
              Bcc     0.0038     0.505     0.180     0.168  0.8665  0.0889 -0.4912
 
              Baa    -0.0057    -0.763    -0.272    -0.254 -0.0602  0.8447  0.5318
     3 C(13)  Bbb    -0.0045    -0.597    -0.213    -0.199  0.6088 -0.3912  0.6902
              Bcc     0.0101     1.360     0.485     0.454  0.7910  0.3653 -0.4907
 
              Baa    -0.0142    -1.910    -0.681    -0.637  0.4281 -0.0822  0.9000
     4 C(13)  Bbb    -0.0085    -1.140    -0.407    -0.380  0.2350  0.9717 -0.0231
              Bcc     0.0227     3.050     1.088     1.017  0.8726 -0.2214 -0.4353
 
              Baa    -0.0096    -0.372    -0.133    -0.124  0.4382 -0.1058  0.8927
     5 N(14)  Bbb    -0.0023    -0.088    -0.031    -0.029 -0.2493  0.9398  0.2337
              Bcc     0.0119     0.460     0.164     0.153  0.8636  0.3250 -0.3854
 
              Baa    -0.0158    -2.117    -0.755    -0.706  0.4169 -0.0780  0.9056
     6 C(13)  Bbb    -0.0012    -0.161    -0.057    -0.054  0.7451 -0.5413 -0.3897
              Bcc     0.0170     2.278     0.813     0.760  0.5206  0.8372 -0.1676
 
              Baa    -0.1091    -4.209    -1.502    -1.404 -0.1647  0.9620  0.2178
     7 N(14)  Bbb    -0.0840    -3.241    -1.156    -1.081  0.4518 -0.1227  0.8836
              Bcc     0.1932     7.450     2.658     2.485  0.8768  0.2439 -0.4144
 
              Baa    -0.0009    -0.122    -0.044    -0.041  0.2510 -0.5356  0.8063
     8 C(13)  Bbb    -0.0005    -0.070    -0.025    -0.023  0.9627  0.0508 -0.2659
              Bcc     0.0014     0.193     0.069     0.064  0.1014  0.8429  0.5284
 
              Baa    -0.0019    -0.257    -0.092    -0.086  0.2038 -0.5662  0.7987
     9 C(13)  Bbb    -0.0018    -0.243    -0.087    -0.081  0.8793 -0.2528 -0.4036
              Bcc     0.0037     0.500     0.178     0.167  0.4304  0.7845  0.4464
 
              Baa    -0.0058    -0.773    -0.276    -0.258 -0.6571  0.2649  0.7057
    10 C(13)  Bbb    -0.0045    -0.598    -0.213    -0.200 -0.3384  0.7328 -0.5903
              Bcc     0.0102     1.371     0.489     0.457  0.6735  0.6267  0.3919
 
              Baa    -0.0142    -1.899    -0.678    -0.634  0.1609 -0.4978  0.8523
    11 C(13)  Bbb    -0.0084    -1.131    -0.403    -0.377  0.9767 -0.0438 -0.2099
              Bcc     0.0226     3.030     1.081     1.011  0.1418  0.8662  0.4791
 
              Baa    -0.0096    -0.369    -0.132    -0.123  0.1794 -0.5474  0.8174
    12 N(14)  Bbb    -0.0022    -0.086    -0.031    -0.029  0.7535 -0.4578 -0.4719
              Bcc     0.0118     0.455     0.162     0.152  0.6325  0.7006  0.3303
 
              Baa    -0.0151    -2.025    -0.723    -0.676  0.1470 -0.4672  0.8719
    13 C(13)  Bbb    -0.0015    -0.201    -0.072    -0.067 -0.2129  0.8458  0.4891
              Bcc     0.0166     2.226     0.794     0.743  0.9660  0.2575 -0.0249
 
              Baa    -0.1081    -4.167    -1.487    -1.390  0.7996 -0.3931 -0.4539
    14 N(14)  Bbb    -0.0833    -3.212    -1.146    -1.071  0.2292 -0.4989  0.8358
              Bcc     0.1913     7.379     2.633     2.461  0.5550  0.7724  0.3089
 
              Baa    -0.0009    -0.116    -0.041    -0.039  0.8203  0.5226 -0.2324
    15 C(13)  Bbb    -0.0005    -0.070    -0.025    -0.023 -0.2890  0.7294  0.6200
              Bcc     0.0014     0.186     0.067     0.062  0.4935 -0.4414  0.7494
 
              Baa    -0.0016    -0.221    -0.079    -0.074  0.8236  0.4994 -0.2688
    16 C(13)  Bbb    -0.0015    -0.201    -0.072    -0.067 -0.0532  0.5398  0.8401
              Bcc     0.0031     0.422     0.151     0.141 -0.5647  0.6776 -0.4712
 
              Baa    -0.0049    -0.658    -0.235    -0.219 -0.0634  0.3737  0.9254
    17 C(13)  Bbb    -0.0029    -0.386    -0.138    -0.129  0.8289  0.5361 -0.1597
              Bcc     0.0078     1.043     0.372     0.348 -0.5557  0.7570 -0.3437
 
              Baa    -0.0127    -1.708    -0.609    -0.570  0.8222  0.5276 -0.2136
    18 C(13)  Bbb    -0.0049    -0.656    -0.234    -0.219 -0.3025  0.7229  0.6212
              Bcc     0.0176     2.364     0.844     0.789  0.4822 -0.4461  0.7540
 
              Baa    -0.0150    -0.579    -0.207    -0.193  0.8299  0.5257 -0.1868
    19 N(14)  Bbb    -0.0043    -0.165    -0.059    -0.055 -0.0278  0.3735  0.9272
              Bcc     0.0193     0.745     0.266     0.248 -0.5572  0.7643 -0.3246
 
              Baa    -0.0226    -3.028    -1.080    -1.010  0.8174  0.5302 -0.2253
    20 C(13)  Bbb    -0.0051    -0.680    -0.243    -0.227  0.4204 -0.2817  0.8625
              Bcc     0.0276     3.708     1.323     1.237 -0.3938  0.7997  0.4532
 
              Baa    -0.1440    -5.552    -1.981    -1.852  0.0182  0.3219  0.9466
    21 N(14)  Bbb    -0.1067    -4.113    -1.468    -1.372  0.7988  0.5648 -0.2074
              Bcc     0.2506     9.666     3.449     3.224 -0.6014  0.7599 -0.2468
 
              Baa    -0.0005    -0.259    -0.092    -0.086  0.4734 -0.1727  0.8637
    22 H(1)   Bbb    -0.0004    -0.238    -0.085    -0.079  0.3014  0.9532  0.0254
              Bcc     0.0009     0.496     0.177     0.166  0.8277 -0.2483 -0.5033
 
              Baa    -0.0009    -0.470    -0.168    -0.157  0.4292  0.1121  0.8962
    23 H(1)   Bbb    -0.0008    -0.415    -0.148    -0.139  0.2981  0.9191 -0.2578
              Bcc     0.0017     0.885     0.316     0.295  0.8526 -0.3778 -0.3610
 
              Baa    -0.0009    -0.469    -0.168    -0.157  0.3951 -0.6101  0.6868
    24 H(1)   Bbb    -0.0008    -0.416    -0.148    -0.139  0.5906  0.7413  0.3188
              Bcc     0.0017     0.885     0.316     0.295  0.7036 -0.2797 -0.6532
 
              Baa    -0.0008    -0.429    -0.153    -0.143 -0.0389  0.9962  0.0777
    25 H(1)   Bbb    -0.0006    -0.333    -0.119    -0.111  0.2433 -0.0659  0.9677
              Bcc     0.0014     0.762     0.272     0.254  0.9692  0.0566 -0.2398
 
              Baa    -0.0008    -0.430    -0.153    -0.143  0.2574  0.7737  0.5789
    26 H(1)   Bbb    -0.0006    -0.301    -0.107    -0.100 -0.5443  0.6111 -0.5747
              Bcc     0.0014     0.731     0.261     0.244  0.7984  0.1672 -0.5784
 
              Baa    -0.0054    -2.863    -1.022    -0.955  0.4278 -0.0865  0.8997
    27 H(1)   Bbb    -0.0038    -2.038    -0.727    -0.680  0.4686  0.8724 -0.1389
              Bcc     0.0092     4.901     1.749     1.635  0.7729 -0.4810 -0.4138
 
              Baa    -0.0014    -0.764    -0.273    -0.255  0.3850 -0.0569  0.9212
    28 H(1)   Bbb    -0.0010    -0.540    -0.193    -0.180 -0.5418  0.7941  0.2754
              Bcc     0.0024     1.304     0.465     0.435  0.7471  0.6052 -0.2749
 
              Baa    -0.0042    -2.239    -0.799    -0.747 -0.0908  0.1076  0.9900
    29 H(1)   Bbb    -0.0034    -1.810    -0.646    -0.604  0.8705 -0.4744  0.1314
              Bcc     0.0076     4.049     1.445     1.351  0.4838  0.8737 -0.0506
 
              Baa    -0.0009    -0.470    -0.168    -0.157 -0.0641 -0.4166  0.9068
    30 H(1)   Bbb    -0.0008    -0.416    -0.148    -0.139  0.9972  0.0093  0.0747
              Bcc     0.0017     0.886     0.316     0.296 -0.0395  0.9090  0.4149
 
              Baa    -0.0005    -0.259    -0.092    -0.086  0.1854 -0.5375  0.8227
    31 H(1)   Bbb    -0.0004    -0.238    -0.085    -0.079  0.9773  0.0132 -0.2116
              Bcc     0.0009     0.497     0.177     0.166  0.1029  0.8432  0.5277
 
              Baa    -0.0009    -0.468    -0.167    -0.156  0.5986 -0.5778  0.5548
    32 H(1)   Bbb    -0.0008    -0.416    -0.149    -0.139  0.7981  0.3710 -0.4748
              Bcc     0.0017     0.885     0.316     0.295  0.0685  0.7270  0.6832
 
              Baa    -0.0008    -0.429    -0.153    -0.143  0.9049 -0.3113 -0.2904
    33 H(1)   Bbb    -0.0006    -0.332    -0.118    -0.111  0.1982 -0.2956  0.9345
              Bcc     0.0014     0.761     0.272     0.254  0.3768  0.9032  0.2058
 
              Baa    -0.0008    -0.429    -0.153    -0.143 -0.6874 -0.0443  0.7249
    34 H(1)   Bbb    -0.0006    -0.300    -0.107    -0.100 -0.5270  0.7173 -0.4558
              Bcc     0.0014     0.729     0.260     0.243  0.4998  0.6953  0.5164
 
              Baa    -0.0053    -2.844    -1.015    -0.949  0.1862 -0.4883  0.8526
    35 H(1)   Bbb    -0.0038    -2.034    -0.726    -0.679  0.9716  0.2202 -0.0861
              Bcc     0.0091     4.879     1.741     1.627 -0.1457  0.8445  0.5154
 
              Baa    -0.0014    -0.754    -0.269    -0.252  0.1874 -0.4689  0.8632
    36 H(1)   Bbb    -0.0010    -0.543    -0.194    -0.181 -0.5206  0.6978  0.4920
              Bcc     0.0024     1.298     0.463     0.433  0.8330  0.5415  0.1133
 
              Baa    -0.0041    -2.182    -0.779    -0.728  0.1291  0.1629  0.9782
    37 H(1)   Bbb    -0.0034    -1.792    -0.639    -0.598 -0.2340  0.9636 -0.1296
              Bcc     0.0074     3.974     1.418     1.326  0.9636  0.2121 -0.1625
 
              Baa    -0.0008    -0.447    -0.160    -0.149  0.8045  0.1893 -0.5629
    38 H(1)   Bbb    -0.0008    -0.402    -0.143    -0.134  0.0219  0.9377  0.3466
              Bcc     0.0016     0.849     0.303     0.283  0.5935 -0.2912  0.7503
 
              Baa    -0.0008    -0.440    -0.157    -0.147  0.6820  0.7185  0.1364
    39 H(1)   Bbb    -0.0008    -0.406    -0.145    -0.136  0.6542 -0.5160 -0.5530
              Bcc     0.0016     0.846     0.302     0.282  0.3269 -0.4664  0.8220
 
              Baa    -0.0005    -0.248    -0.089    -0.083  0.8394  0.4631 -0.2845
    40 H(1)   Bbb    -0.0004    -0.235    -0.084    -0.078 -0.2088  0.7580  0.6179
              Bcc     0.0009     0.483     0.172     0.161  0.5019 -0.4593  0.7330
 
              Baa    -0.0008    -0.415    -0.148    -0.138 -0.3610  0.3582  0.8610
    41 H(1)   Bbb    -0.0006    -0.335    -0.120    -0.112  0.8342  0.5367  0.1265
              Bcc     0.0014     0.750     0.268     0.250 -0.4168  0.7640 -0.4926
 
              Baa    -0.0008    -0.413    -0.147    -0.138  0.0615  0.6376  0.7679
    42 H(1)   Bbb    -0.0006    -0.341    -0.122    -0.114  0.6963  0.5238 -0.4907
              Bcc     0.0014     0.754     0.269     0.251  0.7151 -0.5648  0.4117
 
              Baa    -0.0047    -2.500    -0.892    -0.834  0.8759  0.3937 -0.2790
    43 H(1)   Bbb    -0.0042    -2.221    -0.792    -0.741 -0.2679  0.8777  0.3974
              Bcc     0.0088     4.721     1.684     1.575  0.4013 -0.2734  0.8742
 
              Baa    -0.0017    -0.910    -0.325    -0.304  0.8154  0.5511 -0.1771
    44 H(1)   Bbb    -0.0011    -0.598    -0.213    -0.199  0.2002  0.0186  0.9796
              Bcc     0.0028     1.508     0.538     0.503 -0.5432  0.8342  0.0952
 
              Baa    -0.0045    -2.424    -0.865    -0.809  0.7590  0.5830 -0.2898
    45 H(1)   Bbb    -0.0039    -2.057    -0.734    -0.686  0.5431 -0.3216  0.7756
              Bcc     0.0084     4.481     1.599     1.495 -0.3590  0.7461  0.5608
 
              Baa    -0.0824     5.965     2.128     1.990  0.7992  0.6009 -0.0140
    46 O(17)  Bbb    -0.0773     5.593     1.996     1.866 -0.4785  0.6501  0.5903
              Bcc     0.1597   -11.558    -4.124    -3.855  0.3638 -0.4651  0.8071
 
              Baa    -0.0104    -5.534    -1.975    -1.846 -0.3674  0.6006  0.7102
    47 H(1)   Bbb    -0.0048    -2.559    -0.913    -0.854  0.5108  0.7684 -0.3855
              Bcc     0.0152     8.094     2.888     2.700  0.7772 -0.2211  0.5891
 
              Baa    -0.0105    -5.585    -1.993    -1.863 -0.4354  0.5440  0.7173
    48 H(1)   Bbb    -0.0048    -2.560    -0.914    -0.854  0.9002  0.2670  0.3440
              Bcc     0.0153     8.145     2.906     2.717 -0.0044  0.7955 -0.6060
 
              Baa    -3.3466  -473.815  -169.069  -158.048 -0.1759  0.3224  0.9301
    49 Cu(63) Bbb     1.5179   214.909    76.685    71.686 -0.5529  0.7494 -0.3643
              Bcc     1.8287   258.906    92.384    86.362  0.8145  0.5784 -0.0464
 

 ---------------------------------------------------------------------------------

 1\1\GINC-LONG-70A4001LUX\FOpt\UB3LYP\LANL2DZ\C15H26Cu1N6O1(2+,2)\LONG\
 20-Apr-2020\0\\# opt b3lyp/lanl2dz geom=connectivity\\5h8x\\2,2\C,-2.7
 569637914,-2.9259013757,3.048503453\C,-1.8467772221,-3.9405628608,2.32
 13779105\C,-0.9430276302,-3.284161594,1.3128242494\C,-0.9188717086,-1.
 9940848836,0.8116190577\N,0.1295157133,-3.9322370899,0.6793698583\C,0.
 7690684505,-3.0571304661,-0.1516661082\N,0.15240137,-1.8630675194,-0.0
 958825298\C,-1.5879945162,3.9686247646,2.8393823885\C,-0.6708275348,4.
 6700712764,1.8130998312\C,-0.0544901813,3.7025805447,0.8391675357\C,-0
 .2840663417,2.3539347449,0.6278827908\N,0.9505933689,4.0411550783,-0.0
 813494154\C,1.3075546843,2.9349376247,-0.7995986306\N,0.5698588646,1.8
 86623375,-0.3916529803\C,5.7604903076,0.222895611,2.2325821585\C,6.000
 360213,-0.1767089058,0.7612012899\C,4.7265052907,-0.2606648008,-0.0361
 886435\C,3.4020680118,-0.0517531112,0.3160451071\N,4.6866168877,-0.599
 4169427,-1.3985433963\C,3.3916631759,-0.5927215484,-1.8351739874\N,2.5
 852753352,-0.2611271097,-0.8075105188\H,-3.3844106617,-3.4472814575,3.
 778001447\H,-3.4286083916,-2.4128405306,2.3487776015\H,-2.167565659,-2
 .1765722821,3.5907254664\H,-2.4675007447,-4.6981991058,1.8217050503\H,
 -1.2349793091,-4.4774765693,3.0602432306\H,-1.5781509192,-1.1767006987
 ,1.0512522207\H,0.3881709116,-4.9038729053,0.8181606742\H,1.6348478626
 ,-3.3012219262,-0.7447554944\H,-2.4332417198,3.4695925602,2.3490981874
 \H,-2.0030530858,4.7077942181,3.5314606007\H,-1.0343327519,3.230919626
 ,3.4328325321\H,-1.2473299717,5.4281610874,1.2636303284\H,0.1265605031
 ,5.2097394968,2.3437314932\H,-0.9812376049,1.7122343317,1.1405221313\H
 ,1.348127477,4.9678826314,-0.1970490622\H,2.0664577994,2.9224914188,-1
 .5647922246\H,5.2920999757,1.2118422801,2.3096943095\H,5.1279192271,-0
 .5087319156,2.7501201336\H,6.7155288691,0.2679336368,2.7650035547\H,6.
 5158202567,-1.1474403364,0.7256829817\H,6.6769689893,0.550942605,0.289
 9718346\H,3.0009655156,0.2271423824,1.2757954894\H,5.4968385653,-0.811
 6493244,-1.971981017\H,3.0885540086,-0.8141556597,-2.8464582711\O,-1.2
 332668009,0.084406035,-1.5985539617\H,-1.7817362946,-0.6877032933,-1.8
 378404594\H,-1.6144258704,0.9301300268,-1.9042180242\Cu,0.6144320496,-
 0.059587204,-0.7665235844\\Version=ES64L-G09RevD.01\State=2-A\HF=-1186
 .5908521\S2=0.752254\S2-1=0.\S2A=0.750004\RMSD=2.883e-09\RMSF=6.761e-0
 6\Dipole=0.4714401,-0.2746547,-1.8016776\Quadrupole=6.762116,21.353669
 6,-28.1157856,1.620557,-11.1290341,-2.081379\PG=C01 [X(C15H26Cu1N6O1)]
 \\@


 OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE?
 FROM SACARAP' TO PORTLAND PIER
 I'VE CARTED STONE THIS MANY A YEAR;
 TILL, KILLED BY BLOWS AND SORE ABUSE,
 THEY SALTED ME DOWN FOR SAILORS' USE.
 THE SAILORS THEY DO ME DESPISE;
 THEY TURN ME OVER AND DAMN MY EYES;
 CUT OFF MY MEAT, AND SCRAPE MY BONES,
 AND PITCH ME OVER TO DAVY JONES.

    SAILORS' COMPLAINT ABOUT THE BEEF
    SERVED ON SHIPBOARD, CIRCA 1835.
 Job cpu time:       0 days  5 hours 33 minutes 53.4 seconds.
 File lengths (MBytes):  RWF=     83 Int=      0 D2E=      0 Chk=      9 Scr=      1
 Normal termination of Gaussian 09 at Mon Apr 20 06:56:48 2020.
